methyl N-[(1S)-1-amino-1-cyclopropyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C12H21N3O3 — CID 137466787

IUPACmethyl N-[(1S)-1-amino-1-cyclopropyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@](N)(C(=O)N1CCC[C@H]1C)C1CC1
InChIInChI=1S/C12H21N3O3/c1-8-4-3-7-15(8)10(16)12(13,9-5-6-9)14-11(17)18-2/h8-9H,3-7,13H2,1-2H3,(H,14,17)/t8-,12+/m1/s1
InChIKeyBECLBOBMRDMBJY-PELKAZGASA-N
MW255.32 g/mol
LogP0.42
Rot. Bonds3

About methyl N-[(1S)-1-amino-1-cyclopropyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-amino-1-cyclopropyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 137466787) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is methyl N-[(1S)-1-amino-1-cyclopropyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-1-amino-1-cyclopropyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID137466787
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Namemethyl N-[(1S)-1-amino-1-cyclopropyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@](N)(C(=O)N1CCC[C@H]1C)C1CC1
InChIInChI=1S/C12H21N3O3/c1-8-4-3-7-15(8)10(16)12(13,9-5-6-9)14-11(17)18-2/h8-9H,3-7,13H2,1-2H3,(H,14,17)/t8-,12+/m1/s1
InChIKeyBECLBOBMRDMBJY-PELKAZGASA-N
XLogP0.42
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-cyclopropyl-1-(2-methylpiperidin-1-yl)propan-1-one
CID 60866949
2,2-dimethyl-3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropanoic acid
CID 90327802
methyl N-[3-[(2S)-2-methylpyrrolidin-1-yl]-3-oxoprop-1-en-2-yl]carbamate
CID 130324063
1-(2-amino-2-cyclopropylpropanoyl)pyrrolidine-2-carboxylic acid
CID 61157679
methyl N-[(2S)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 145019420
2-hydroxy-2-methyl-1-(2-methylpiperidin-1-yl)propan-1-one
CID 103429254
2-amino-3,3,3-trifluoro-2-methyl-1-(2-methylazepan-1-yl)propan-1-one
CID 79811691
2-bromo-2-methyl-1-(2-methylpiperidin-1-yl)propan-1-one
CID 82110102
methyl N-[1-cyclopentyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 68574299
2-amino-4-methoxy-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 62472696
2-amino-2-cyclopropyl-1-[3-(methoxymethyl)piperidin-1-yl]propan-1-one
CID 103821153
2-amino-1-(2-methylpiperidin-1-yl)ethanone
CID 24708863

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-amino-1-cyclopropyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-1-amino-1-cyclopropyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 137466787) is methyl N-[(1S)-1-amino-1-cyclopropyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-1-amino-1-cyclopropyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-1-amino-1-cyclopropyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)N[C@](N)(C(=O)N1CCC[C@H]1C)C1CC1.
What is the InChIKey of methyl N-[(1S)-1-amino-1-cyclopropyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is BECLBOBMRDMBJY-PELKAZGASA-N. The full InChI is InChI=1S/C12H21N3O3/c1-8-4-3-7-15(8)10(16)12(13,9-5-6-9)14-11(17)18-2/h8-9H,3-7,13H2,1-2H3,(H,14,17)/t8-,12+/m1/s1.
What are the key properties of methyl N-[(1S)-1-amino-1-cyclopropyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
methyl N-[(1S)-1-amino-1-cyclopropyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 255.32 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-1-amino-1-cyclopropyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 137466787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).