tert-butyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate

C33H48N4O7 — CID 168910953

IUPACtert-butyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate
SMILESCN1CCC[C@H]1COc1cc(C2CCN(C(=O)OC(C)(C)C)C2)nc(C(=O)C2CCC[C@@]3(CCCCC34OCCO4)C2=O)n1
InChIInChI=1S/C33H48N4O7/c1-31(2,3)44-30(40)37-16-11-22(20-37)25-19-26(41-21-23-9-8-15-36(23)4)35-29(34-25)27(38)24-10-7-13-32(28(24)39)12-5-6-14-33(32)42-17-18-43-33/h19,22-24H,5-18,20-21H2,1-4H3/t22?,23-,24?,32-/m0/s1
InChIKeyKHAMCPFRVALDLF-YIPTYIAQSA-N
MW612.77 g/mol
LogP4.53
Rot. Bonds6

About tert-butyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate (PubChem CID 168910953) has the molecular formula C33H48N4O7 and a molecular weight of 612.77 g/mol. Its IUPAC name is tert-butyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate
PubChem CID168910953
Molecular FormulaC33H48N4O7
Molecular Weight612.77 g/mol
Exact Mass612.35
IUPAC Nametert-butyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate
SMILESCN1CCC[C@H]1COc1cc(C2CCN(C(=O)OC(C)(C)C)C2)nc(C(=O)C2CCC[C@@]3(CCCCC34OCCO4)C2=O)n1
InChIInChI=1S/C33H48N4O7/c1-31(2,3)44-30(40)37-16-11-22(20-37)25-19-26(41-21-23-9-8-15-36(23)4)35-29(34-25)27(38)24-10-7-13-32(28(24)39)12-5-6-14-33(32)42-17-18-43-33/h19,22-24H,5-18,20-21H2,1-4H3/t22?,23-,24?,32-/m0/s1
InChIKeyKHAMCPFRVALDLF-YIPTYIAQSA-N
XLogP4.53
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.77
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

(6S,8R)-8-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
CID 168910712
(6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3R)-oxolan-3-yl]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
CID 168850551
(6S)-8-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
CID 168850676
tert-butyl 4-[6-chloro-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
CID 168909567
(6S)-8-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
CID 168850900
tert-butyl (2S)-2-[(1S)-1-[2-[(E)-N-hydroxy-C-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-yl]carbonimidoyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyprop-2-ynyl]pyrrolidine-1-carboxylate
CID 168910470
tert-butyl (3S)-4-[6-chloro-2-[(6S,7E)-7-hydroxyimino-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate
CID 168850503
(2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-methylpyrrolidin-3-yl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one
CID 168910800
(6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
CID 176593845
4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carboxylic acid
CID 168910704
tert-butyl 3-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate
CID 148649807
tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate (CID 168910953) is tert-butyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate is CN1CCC[C@H]1COc1cc(C2CCN(C(=O)OC(C)(C)C)C2)nc(C(=O)C2CCC[C@@]3(CCCCC34OCCO4)C2=O)n1.
What is the InChIKey of tert-butyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate?
The InChIKey is KHAMCPFRVALDLF-YIPTYIAQSA-N. The full InChI is InChI=1S/C33H48N4O7/c1-31(2,3)44-30(40)37-16-11-22(20-37)25-19-26(41-21-23-9-8-15-36(23)4)35-29(34-25)27(38)24-10-7-13-32(28(24)39)12-5-6-14-33(32)42-17-18-43-33/h19,22-24H,5-18,20-21H2,1-4H3/t22?,23-,24?,32-/m0/s1.
What are the key properties of tert-butyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate has a molecular weight of 612.77 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 168910953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).