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

C12H23N3O3 — CID 5278232

IUPAC(3S,4S)-4-amino-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)N(C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1)C(C)C
InChIInChI=1S/C12H23N3O3/c1-7(2)15(8(3)4)12(18)14-5-9(11(16)17)10(13)6-14/h7-10H,5-6,13H2,1-4H3,(H,16,17)/t9-,10+/m0/s1
InChIKeyCZTJOICKHOKDTE-VHSXEESVSA-N
MW257.33 g/mol
LogP0.57
Rot. Bonds3

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

(3S,4S)-4-amino-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 5278232) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is (3S,4S)-4-amino-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-amino-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID5278232
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name(3S,4S)-4-amino-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)N(C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1)C(C)C
InChIInChI=1S/C12H23N3O3/c1-7(2)15(8(3)4)12(18)14-5-9(11(16)17)10(13)6-14/h7-10H,5-6,13H2,1-4H3,(H,16,17)/t9-,10+/m0/s1
InChIKeyCZTJOICKHOKDTE-VHSXEESVSA-N
XLogP0.57
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.57
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
(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
(3R,4R)-4-Amino-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 492445
4-Amino-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 503252

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-amino-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-amino-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 5278232) is (3S,4S)-4-amino-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-amino-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-amino-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is CC(C)N(C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1)C(C)C.
What is the InChIKey of (3S,4S)-4-amino-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CZTJOICKHOKDTE-VHSXEESVSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-7(2)15(8(3)4)12(18)14-5-9(11(16)17)10(13)6-14/h7-10H,5-6,13H2,1-4H3,(H,16,17)/t9-,10+/m0/s1.
What are the key properties of (3S,4S)-4-amino-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-amino-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-amino-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 5278232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).