tert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolidine-1-carboxylate

C20H35N3O5 — CID 11188692

IUPACtert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolidine-1-carboxylate
SMILESCOC[C@]1(CCCNC(=O)OC(C)(C)C)C[C@H](C#N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H35N3O5/c1-18(2,3)27-16(24)22-10-8-9-20(14-26-7)11-15(12-21)13-23(20)17(25)28-19(4,5)6/h15H,8-11,13-14H2,1-7H3,(H,22,24)/t15-,20+/m1/s1
InChIKeyGIVRHPLJQHTMHA-QRWLVFNGSA-N
MW397.52 g/mol
LogP3.46
Rot. Bonds6

About tert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolidine-1-carboxylate (PubChem CID 11188692) has the molecular formula C20H35N3O5 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolidine-1-carboxylate
PubChem CID11188692
Molecular FormulaC20H35N3O5
Molecular Weight397.52 g/mol
Exact Mass397.26
IUPAC Nametert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolidine-1-carboxylate
SMILESCOC[C@]1(CCCNC(=O)OC(C)(C)C)C[C@H](C#N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H35N3O5/c1-18(2,3)27-16(24)22-10-8-9-20(14-26-7)11-15(12-21)13-23(20)17(25)28-19(4,5)6/h15H,8-11,13-14H2,1-7H3,(H,22,24)/t15-,20+/m1/s1
InChIKeyGIVRHPLJQHTMHA-QRWLVFNGSA-N
XLogP3.46
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,5S)-5-(methoxymethyl)-5-(3-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 11461647
tert-butyl 2-cyano-5-azaspiro[3.4]octane-5-carboxylate
CID 56962171
(3S,5S)-5-benzyl-5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 11152265
tert-butyl 4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 126838253
tert-butyl (2R,4S)-4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 125424082
tert-butyl N-(4-cyanobutyl)carbamate
CID 45091902
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclopropane-1-carboxylic acid
CID 154533814
tert-butyl (3R)-3-cyano-2,2-dimethylazetidine-1-carboxylate
CID 155291112
tert-butyl N-[2-(cyanomethylamino)-2-methylpropyl]carbamate
CID 131182277
tert-butyl N-[6-[(2-cyanoethanethioyl)amino]hexyl]carbamate
CID 142274791
tert-butyl N-[2-[2-(3-cyanoazetidin-1-yl)cyclopropyl]-2-oxoethyl]carbamate
CID 67415296
tert-butyl 2-(aminomethyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 119030894

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolidine-1-carboxylate (CID 11188692) is tert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolidine-1-carboxylate is COC[C@]1(CCCNC(=O)OC(C)(C)C)C[C@H](C#N)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolidine-1-carboxylate?
The InChIKey is GIVRHPLJQHTMHA-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H35N3O5/c1-18(2,3)27-16(24)22-10-8-9-20(14-26-7)11-15(12-21)13-23(20)17(25)28-19(4,5)6/h15H,8-11,13-14H2,1-7H3,(H,22,24)/t15-,20+/m1/s1.
What are the key properties of tert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolidine-1-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11188692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).