(4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate

C15H19N3O6S — CID 10666767

IUPAC(4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESNC(=O)CSC[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19N3O6S/c16-14(20)9-25-8-12-5-13(19)6-17(12)15(21)24-7-10-1-3-11(4-2-10)18(22)23/h1-4,12-13,19H,5-9H2,(H2,16,20)/t12-,13+/m0/s1
InChIKeyAPESBBUWAPLLFL-QWHCGFSZSA-N
MW369.40 g/mol
LogP0.89
Rot. Bonds7

About (4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 10666767) has the molecular formula C15H19N3O6S and a molecular weight of 369.40 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID10666767
Molecular FormulaC15H19N3O6S
Molecular Weight369.40 g/mol
Exact Mass369.10
IUPAC Name(4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESNC(=O)CSC[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19N3O6S/c16-14(20)9-25-8-12-5-13(19)6-17(12)15(21)24-7-10-1-3-11(4-2-10)18(22)23/h1-4,12-13,19H,5-9H2,(H2,16,20)/t12-,13+/m0/s1
InChIKeyAPESBBUWAPLLFL-QWHCGFSZSA-N
XLogP0.89
TPSA136.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate (CID 10666767) is (4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate is NC(=O)CSC[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is APESBBUWAPLLFL-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H19N3O6S/c16-14(20)9-25-8-12-5-13(19)6-17(12)15(21)24-7-10-1-3-11(4-2-10)18(22)23/h1-4,12-13,19H,5-9H2,(H2,16,20)/t12-,13+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 369.40 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 10666767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).