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

C34H50N4O7 — CID 168850369

IUPACtert-butyl 3-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate
SMILESC[C@H](Oc1cc(C2CCN(C(=O)OC(C)(C)C)C2)nc(C(=O)C2CCC[C@@]3(CCCCC34OCCO4)C2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C34H50N4O7/c1-22(26-11-9-16-37(26)5)44-27-20-25(23-12-17-38(21-23)31(41)45-32(2,3)4)35-30(36-27)28(39)24-10-8-14-33(29(24)40)13-6-7-15-34(33)42-18-19-43-34/h20,22-24,26H,6-19,21H2,1-5H3/t22-,23?,24?,26-,33-/m0/s1
InChIKeyYBBFWNDPXKLZIP-CGFFRZGPSA-N
MW626.80 g/mol
LogP4.92
Rot. Bonds6

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

tert-butyl 3-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate (PubChem CID 168850369) has the molecular formula C34H50N4O7 and a molecular weight of 626.80 g/mol. Its IUPAC name is tert-butyl 3-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate
PubChem CID168850369
Molecular FormulaC34H50N4O7
Molecular Weight626.80 g/mol
Exact Mass626.37
IUPAC Nametert-butyl 3-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate
SMILESC[C@H](Oc1cc(C2CCN(C(=O)OC(C)(C)C)C2)nc(C(=O)C2CCC[C@@]3(CCCCC34OCCO4)C2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C34H50N4O7/c1-22(26-11-9-16-37(26)5)44-27-20-25(23-12-17-38(21-23)31(41)45-32(2,3)4)35-30(36-27)28(39)24-10-8-14-33(29(24)40)13-6-7-15-34(33)42-18-19-43-34/h20,22-24,26H,6-19,21H2,1-5H3/t22-,23?,24?,26-,33-/m0/s1
InChIKeyYBBFWNDPXKLZIP-CGFFRZGPSA-N
XLogP4.92
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.80
LogP ≤ 54.92
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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate (CID 168850369) is tert-butyl 3-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate is C[C@H](Oc1cc(C2CCN(C(=O)OC(C)(C)C)C2)nc(C(=O)C2CCC[C@@]3(CCCCC34OCCO4)C2=O)n1)[C@@H]1CCCN1C.
What is the InChIKey of tert-butyl 3-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate?
The InChIKey is YBBFWNDPXKLZIP-CGFFRZGPSA-N. The full InChI is InChI=1S/C34H50N4O7/c1-22(26-11-9-16-37(26)5)44-27-20-25(23-12-17-38(21-23)31(41)45-32(2,3)4)35-30(36-27)28(39)24-10-8-14-33(29(24)40)13-6-7-15-34(33)42-18-19-43-34/h20,22-24,26H,6-19,21H2,1-5H3/t22-,23?,24?,26-,33-/m0/s1.
What are the key properties of tert-butyl 3-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-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 626.80 g/mol, XLogP of 4.92, 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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-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 168850369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).