methyl N-[1-(2-butanimidoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate

C15H27N3O3 — CID 123392410

IUPACmethyl N-[1-(2-butanimidoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILES[H]/N=C(\CCC)C1CCCN1C(=O)C(NC(=O)OC)C(C)C
InChIInChI=1S/C15H27N3O3/c1-5-7-11(16)12-8-6-9-18(12)14(19)13(10(2)3)17-15(20)21-4/h10,12-13,16H,5-9H2,1-4H3,(H,17,20)/b16-11+
InChIKeyUWAKYHLGYHULDY-LFIBNONCSA-N
MW297.40 g/mol
LogP2.18
Rot. Bonds6

About methyl N-[1-(2-butanimidoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-(2-butanimidoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123392410) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is methyl N-[1-(2-butanimidoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(2-butanimidoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID123392410
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Namemethyl N-[1-(2-butanimidoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILES[H]/N=C(\CCC)C1CCCN1C(=O)C(NC(=O)OC)C(C)C
InChIInChI=1S/C15H27N3O3/c1-5-7-11(16)12-8-6-9-18(12)14(19)13(10(2)3)17-15(20)21-4/h10,12-13,16H,5-9H2,1-4H3,(H,17,20)/b16-11+
InChIKeyUWAKYHLGYHULDY-LFIBNONCSA-N
XLogP2.18
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-[1-[2-(2-diazoacetyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91232307
methyl N-[(2S)-1-[(2S)-2-tert-butylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
CID 159229738
tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930
methyl N-[(2S)-1-[(2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58315885
methyl N-[(2S)-3-methyl-1-[(2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58185301
methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-[[4-[[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58315948
tert-butyl N-[(2R)-1-[(2S)-2-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7289321
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-[(2R)-2-(2-methylpropyl)azetidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58185514
methyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620562
methyl N-[(2S)-1-[(2S)-2-[(6-bromonaphthalen-1-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66742357
methyl N-[1-[2-[bromo-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91297095

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(2-butanimidoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-(2-butanimidoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate (CID 123392410) is methyl N-[1-(2-butanimidoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-(2-butanimidoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-(2-butanimidoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate is [H]/N=C(\CCC)C1CCCN1C(=O)C(NC(=O)OC)C(C)C.
What is the InChIKey of methyl N-[1-(2-butanimidoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UWAKYHLGYHULDY-LFIBNONCSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-5-7-11(16)12-8-6-9-18(12)14(19)13(10(2)3)17-15(20)21-4/h10,12-13,16H,5-9H2,1-4H3,(H,17,20)/b16-11+.
What are the key properties of methyl N-[1-(2-butanimidoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-(2-butanimidoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 297.40 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(2-butanimidoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123392410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).