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

C16H31N3O3 — CID 5278243

IUPAC(3S,4S)-4-(butylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCCCN[C@@H]1CN(C(=O)N(C(C)C)C(C)C)C[C@@H]1C(=O)O
InChIInChI=1S/C16H31N3O3/c1-6-7-8-17-14-10-18(9-13(14)15(20)21)16(22)19(11(2)3)12(4)5/h11-14,17H,6-10H2,1-5H3,(H,20,21)/t13-,14+/m0/s1
InChIKeyMSQHIEMADPKVDN-UONOGXRCSA-N
MW313.44 g/mol
LogP2.00
Rot. Bonds7

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

(3S,4S)-4-(butylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 5278243) has the molecular formula C16H31N3O3 and a molecular weight of 313.44 g/mol. Its IUPAC name is (3S,4S)-4-(butylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(butylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID5278243
Molecular FormulaC16H31N3O3
Molecular Weight313.44 g/mol
Exact Mass313.24
IUPAC Name(3S,4S)-4-(butylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCCCN[C@@H]1CN(C(=O)N(C(C)C)C(C)C)C[C@@H]1C(=O)O
InChIInChI=1S/C16H31N3O3/c1-6-7-8-17-14-10-18(9-13(14)15(20)21)16(22)19(11(2)3)12(4)5/h11-14,17H,6-10H2,1-5H3,(H,20,21)/t13-,14+/m0/s1
InChIKeyMSQHIEMADPKVDN-UONOGXRCSA-N
XLogP2.00
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(butylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-(butylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 5278243) is (3S,4S)-4-(butylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(butylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(butylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is CCCCN[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)-4-(butylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MSQHIEMADPKVDN-UONOGXRCSA-N. The full InChI is InChI=1S/C16H31N3O3/c1-6-7-8-17-14-10-18(9-13(14)15(20)21)16(22)19(11(2)3)12(4)5/h11-14,17H,6-10H2,1-5H3,(H,20,21)/t13-,14+/m0/s1.
What are the key properties of (3S,4S)-4-(butylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-(butylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 313.44 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(butylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 5278243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).