methyl N-[(2S)-1-[(2S,4S)-4-methoxy-2-pentan-3-ylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C17H32N2O4 — CID 68573958

IUPACmethyl N-[(2S)-1-[(2S,4S)-4-methoxy-2-pentan-3-ylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCC(CC)[C@@H]1C[C@H](OC)CN1C(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C17H32N2O4/c1-7-12(8-2)14-9-13(22-5)10-19(14)16(20)15(11(3)4)18-17(21)23-6/h11-15H,7-10H2,1-6H3,(H,18,21)/t13-,14-,15-/m0/s1
InChIKeyVXXXUHZRNFVZPV-KKUMJFAQSA-N
MW328.45 g/mol
LogP2.42
Rot. Bonds7

About methyl N-[(2S)-1-[(2S,4S)-4-methoxy-2-pentan-3-ylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-4-methoxy-2-pentan-3-ylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 68573958) has the molecular formula C17H32N2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-4-methoxy-2-pentan-3-ylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,4S)-4-methoxy-2-pentan-3-ylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID68573958
Molecular FormulaC17H32N2O4
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Namemethyl N-[(2S)-1-[(2S,4S)-4-methoxy-2-pentan-3-ylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCC(CC)[C@@H]1C[C@H](OC)CN1C(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C17H32N2O4/c1-7-12(8-2)14-9-13(22-5)10-19(14)16(20)15(11(3)4)18-17(21)23-6/h11-15H,7-10H2,1-6H3,(H,18,21)/t13-,14-,15-/m0/s1
InChIKeyVXXXUHZRNFVZPV-KKUMJFAQSA-N
XLogP2.42
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[(2S)-1-[(2S,4R)-2,4-di(propan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58536799
methyl N-[(2S)-1-[2-(acetamidomethyl)azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90136547
(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 123195717
methyl N-[(2S)-3-methyl-1-[(2R)-2-(2-methylpropyl)azetidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58185514
methyl N-[(2S,3S)-3-methyl-1-oxo-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]pentan-2-yl]carbamate
CID 58371708
methyl N-[1-[(6S)-6-(hydroperoxymethyl)-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134352209
methyl 2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]acetate
CID 123145399
methyl N-[(2S)-3-methyl-1-[(2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58185301
ethyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 71883499
ethyl N-[(2S)-1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 95235550
methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,5R)-3-propan-2-yl-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate
CID 58185298
methyl N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamate
CID 58449518

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-4-methoxy-2-pentan-3-ylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-4-methoxy-2-pentan-3-ylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 68573958) is methyl N-[(2S)-1-[(2S,4S)-4-methoxy-2-pentan-3-ylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-4-methoxy-2-pentan-3-ylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-4-methoxy-2-pentan-3-ylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCC(CC)[C@@H]1C[C@H](OC)CN1C(=O)[C@@H](NC(=O)OC)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-4-methoxy-2-pentan-3-ylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VXXXUHZRNFVZPV-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H32N2O4/c1-7-12(8-2)14-9-13(22-5)10-19(14)16(20)15(11(3)4)18-17(21)23-6/h11-15H,7-10H2,1-6H3,(H,18,21)/t13-,14-,15-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4S)-4-methoxy-2-pentan-3-ylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,4S)-4-methoxy-2-pentan-3-ylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 328.45 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,4S)-4-methoxy-2-pentan-3-ylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 68573958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).