methyl N-[(2S)-1-[(2S,4R)-2,4-di(propan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C17H32N2O3 — CID 58536799

IUPACmethyl N-[(2S)-1-[(2S,4R)-2,4-di(propan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](C(C)C)C[C@H]1C(C)C)C(C)C
InChIInChI=1S/C17H32N2O3/c1-10(2)13-8-14(11(3)4)19(9-13)16(20)15(12(5)6)18-17(21)22-7/h10-15H,8-9H2,1-7H3,(H,18,21)/t13-,14-,15-/m0/s1
InChIKeyNSRTXTPTFIFYCY-KKUMJFAQSA-N
MW312.45 g/mol
LogP2.90
Rot. Bonds5

About methyl N-[(2S)-1-[(2S,4R)-2,4-di(propan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4R)-2,4-di(propan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58536799) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-2,4-di(propan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,4R)-2,4-di(propan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58536799
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Namemethyl N-[(2S)-1-[(2S,4R)-2,4-di(propan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](C(C)C)C[C@H]1C(C)C)C(C)C
InChIInChI=1S/C17H32N2O3/c1-10(2)13-8-14(11(3)4)19(9-13)16(20)15(12(5)6)18-17(21)22-7/h10-15H,8-9H2,1-7H3,(H,18,21)/t13-,14-,15-/m0/s1
InChIKeyNSRTXTPTFIFYCY-KKUMJFAQSA-N
XLogP2.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[(2S)-1-[(2S,4S)-4-methoxy-2-pentan-3-ylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 68573958
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
(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 123195717
methyl N-[(2S)-3-methyl-1-oxo-1-(2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)butan-2-yl]carbamate
CID 67989788
methyl N-[(2S)-1-[2-(acetamidomethyl)azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90136547
methyl N-[(2S)-3-methyl-1-[(2R)-2-(2-methylpropyl)azetidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58185514
methyl N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamate
CID 58449518
methyl N-[(2S)-1-[(2S)-2-tert-butylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
CID 159229738
methyl N-[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118549134
methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3R,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
CID 58300269
methyl N-[(2S,3S)-3-methyl-1-oxo-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]pentan-2-yl]carbamate
CID 58371708
1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylic acid
CID 66620290

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4R)-2,4-di(propan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,4R)-2,4-di(propan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58536799) is methyl N-[(2S)-1-[(2S,4R)-2,4-di(propan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,4R)-2,4-di(propan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,4R)-2,4-di(propan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C(C)C)C[C@H]1C(C)C)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S,4R)-2,4-di(propan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NSRTXTPTFIFYCY-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-10(2)13-8-14(11(3)4)19(9-13)16(20)15(12(5)6)18-17(21)22-7/h10-15H,8-9H2,1-7H3,(H,18,21)/t13-,14-,15-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4R)-2,4-di(propan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,4R)-2,4-di(propan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 312.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,4R)-2,4-di(propan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58536799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).