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

C12H23N3O4 — CID 5278235

IUPAC(3S,4S)-4-amino-1-[3-hydroxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)N(CCCO)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIInChI=1S/C12H23N3O4/c1-8(2)15(4-3-5-16)12(19)14-6-9(11(17)18)10(13)7-14/h8-10,16H,3-7,13H2,1-2H3,(H,17,18)/t9-,10+/m0/s1
InChIKeyHMIIBNQIZSBHLN-VHSXEESVSA-N
MW273.33 g/mol
LogP-0.46
Rot. Bonds5

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

(3S,4S)-4-amino-1-[3-hydroxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 5278235) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is (3S,4S)-4-amino-1-[3-hydroxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-amino-1-[3-hydroxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID5278235
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name(3S,4S)-4-amino-1-[3-hydroxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)N(CCCO)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIInChI=1S/C12H23N3O4/c1-8(2)15(4-3-5-16)12(19)14-6-9(11(17)18)10(13)7-14/h8-10,16H,3-7,13H2,1-2H3,(H,17,18)/t9-,10+/m0/s1
InChIKeyHMIIBNQIZSBHLN-VHSXEESVSA-N
XLogP-0.46
TPSA107.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-amino-1-[3-hydroxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-amino-1-[3-hydroxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 5278235) is (3S,4S)-4-amino-1-[3-hydroxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-amino-1-[3-hydroxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-amino-1-[3-hydroxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is CC(C)N(CCCO)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-4-amino-1-[3-hydroxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HMIIBNQIZSBHLN-VHSXEESVSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-8(2)15(4-3-5-16)12(19)14-6-9(11(17)18)10(13)7-14/h8-10,16H,3-7,13H2,1-2H3,(H,17,18)/t9-,10+/m0/s1.
What are the key properties of (3S,4S)-4-amino-1-[3-hydroxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-amino-1-[3-hydroxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of -0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-amino-1-[3-hydroxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 5278235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).