methyl N-[(2S)-3-methyl-1-[(2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C16H29N3O4 — CID 58185301

IUPACmethyl N-[(2S)-3-methyl-1-[(2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)C(C)C)C(C)C
InChIInChI=1S/C16H29N3O4/c1-10(2)13(18-16(22)23-5)15(21)19-8-6-7-12(19)9-17-14(20)11(3)4/h10-13H,6-9H2,1-5H3,(H,17,20)(H,18,22)/t12-,13-/m0/s1
InChIKeyHMPAHKVTRXSVFW-STQMWFEESA-N
MW327.43 g/mol
LogP1.13
Rot. Bonds6

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 58185301) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-[(2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID58185301
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Namemethyl N-[(2S)-3-methyl-1-[(2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)C(C)C)C(C)C
InChIInChI=1S/C16H29N3O4/c1-10(2)13(18-16(22)23-5)15(21)19-8-6-7-12(19)9-17-14(20)11(3)4/h10-13H,6-9H2,1-5H3,(H,17,20)(H,18,22)/t12-,13-/m0/s1
InChIKeyHMPAHKVTRXSVFW-STQMWFEESA-N
XLogP1.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl N-[(2S)-1-[(2S)-2-tert-butylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
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methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
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methyl N-[(2S,3R)-1-(2-formylpyrrolidin-1-yl)-3-methoxy-1-oxobutan-2-yl]carbamate
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methyl 2-[1-[2-(carbamoylamino)-3-methylbutanoyl]piperidin-2-yl]acetate
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methyl N-[1-(2-butanimidoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
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methyl N-[1-[2-(2-diazoacetyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
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methyl N-[(2S,3S)-3-methyl-1-oxo-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]pentan-2-yl]carbamate
CID 58371708
methyl N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamate
CID 58449518
(2S,3S)-2,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]pentan-1-one;methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;1,4-xylene
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N-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 58185301) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)C(C)C)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is HMPAHKVTRXSVFW-STQMWFEESA-N. The full InChI is InChI=1S/C16H29N3O4/c1-10(2)13(18-16(22)23-5)15(21)19-8-6-7-12(19)9-17-14(20)11(3)4/h10-13H,6-9H2,1-5H3,(H,17,20)(H,18,22)/t12-,13-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-[(2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 327.43 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58185301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).