(3S,4S)-1-[di(propan-2-yl)carbamoyl]-4-(methylamino)pyrrolidine-3-carboxylic acid

C13H25N3O3 — CID 5278242

IUPAC(3S,4S)-1-[di(propan-2-yl)carbamoyl]-4-(methylamino)pyrrolidine-3-carboxylic acid
SMILESCN[C@@H]1CN(C(=O)N(C(C)C)C(C)C)C[C@@H]1C(=O)O
InChIInChI=1S/C13H25N3O3/c1-8(2)16(9(3)4)13(19)15-6-10(12(17)18)11(7-15)14-5/h8-11,14H,6-7H2,1-5H3,(H,17,18)/t10-,11+/m0/s1
InChIKeyWHXIVDULNBCGMY-WDEREUQCSA-N
MW271.36 g/mol
LogP0.83
Rot. Bonds4

About (3S,4S)-1-[di(propan-2-yl)carbamoyl]-4-(methylamino)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[di(propan-2-yl)carbamoyl]-4-(methylamino)pyrrolidine-3-carboxylic acid (PubChem CID 5278242) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is (3S,4S)-1-[di(propan-2-yl)carbamoyl]-4-(methylamino)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[di(propan-2-yl)carbamoyl]-4-(methylamino)pyrrolidine-3-carboxylic acid
PubChem CID5278242
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name(3S,4S)-1-[di(propan-2-yl)carbamoyl]-4-(methylamino)pyrrolidine-3-carboxylic acid
SMILESCN[C@@H]1CN(C(=O)N(C(C)C)C(C)C)C[C@@H]1C(=O)O
InChIInChI=1S/C13H25N3O3/c1-8(2)16(9(3)4)13(19)15-6-10(12(17)18)11(7-15)14-5/h8-11,14H,6-7H2,1-5H3,(H,17,18)/t10-,11+/m0/s1
InChIKeyWHXIVDULNBCGMY-WDEREUQCSA-N
XLogP0.83
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

rac-(3R,4R)-4-amino-1-((tert-butoxy)carbonyl)pyrrolidine-3-carboxylic acid
CID 44272289
(3S,4S)-4-amino-1-[ethyl(isopropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 503253
4-Amino-1-(ethyl-isopropyl-carbamoyl)-pyrrolidine-3-carboxylic acid
CID 505893
5-(Acetylamino-methyl)-4-amino-1-(ethyl-isopropyl-carbamoyl)-pyrrolidine-3-carboxylic acid
CID 505894
(3S,4S)-4-amino-1-(diisopropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 5278232
(3S,4S)-4-amino-1-[3-hydroxypropyl(isopropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 5278235
(3S,4S)-4-amino-1-[5-hydroxypentyl(isopropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 5278236
(3S,4S)-4-amino-1-[(5-hydroxy-5-oxo-pentyl)-isopropyl-carbamoyl]pyrrolidine-3-carboxylic acid
CID 5278238
4-Amino-1-diisopropylcarbamoyl-pyrrolidine-3-carboxylic acid
CID 44272318
4-Amino-1-[(5-hydroxy-pentyl)-isopropyl-carbamoyl]-pyrrolidine-3-carboxylic acid
CID 44272323
4-Amino-1-[(4-carboxy-butyl)-isopropyl-carbamoyl]-pyrrolidine-3-carboxylic acid
CID 44272408
4-Amino-1-[(3-hydroxy-propyl)-isopropyl-carbamoyl]-pyrrolidine-3-carboxylic acid
CID 44272441

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[di(propan-2-yl)carbamoyl]-4-(methylamino)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[di(propan-2-yl)carbamoyl]-4-(methylamino)pyrrolidine-3-carboxylic acid (CID 5278242) is (3S,4S)-1-[di(propan-2-yl)carbamoyl]-4-(methylamino)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[di(propan-2-yl)carbamoyl]-4-(methylamino)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[di(propan-2-yl)carbamoyl]-4-(methylamino)pyrrolidine-3-carboxylic acid is CN[C@@H]1CN(C(=O)N(C(C)C)C(C)C)C[C@@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[di(propan-2-yl)carbamoyl]-4-(methylamino)pyrrolidine-3-carboxylic acid?
The InChIKey is WHXIVDULNBCGMY-WDEREUQCSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-8(2)16(9(3)4)13(19)15-6-10(12(17)18)11(7-15)14-5/h8-11,14H,6-7H2,1-5H3,(H,17,18)/t10-,11+/m0/s1.
What are the key properties of (3S,4S)-1-[di(propan-2-yl)carbamoyl]-4-(methylamino)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[di(propan-2-yl)carbamoyl]-4-(methylamino)pyrrolidine-3-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[di(propan-2-yl)carbamoyl]-4-(methylamino)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 5278242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).