(4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-nitrosopyrrolidine-1-carboxylate

C14H15N3O6S — CID 54165608

IUPAC(4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-nitrosopyrrolidine-1-carboxylate
SMILESCC(=O)S[C@H]1CC(N=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H15N3O6S/c1-9(18)24-12-6-13(15-20)16(7-12)14(19)23-8-10-2-4-11(5-3-10)17(21)22/h2-5,12-13H,6-8H2,1H3/t12-,13?/m0/s1
InChIKeyORLCAXCUGCOHCT-UEWDXFNNSA-N
MW353.36 g/mol
LogP2.68
Rot. Bonds5

About (4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-nitrosopyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-nitrosopyrrolidine-1-carboxylate (PubChem CID 54165608) has the molecular formula C14H15N3O6S and a molecular weight of 353.36 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-nitrosopyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-nitrosopyrrolidine-1-carboxylate
PubChem CID54165608
Molecular FormulaC14H15N3O6S
Molecular Weight353.36 g/mol
Exact Mass353.07
IUPAC Name(4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-nitrosopyrrolidine-1-carboxylate
SMILESCC(=O)S[C@H]1CC(N=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H15N3O6S/c1-9(18)24-12-6-13(15-20)16(7-12)14(19)23-8-10-2-4-11(5-3-10)17(21)22/h2-5,12-13H,6-8H2,1H3/t12-,13?/m0/s1
InChIKeyORLCAXCUGCOHCT-UEWDXFNNSA-N
XLogP2.68
TPSA119.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-nitrosopyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-formylpyrrolidine-1-carboxylate
CID 18638815
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-cyanopyrrolidine-1-carboxylate
CID 57287687
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(1,3-dithian-2-yl)pyrrolidine-1-carboxylate
CID 18638812
(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 101038046
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate
CID 18641562
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(4-oxoazetidin-2-yl)pyrrolidine-1-carboxylate
CID 57310820
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[bis(trideuteriomethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 71313007
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[hydroxy-[1-[(4-nitrophenyl)methoxycarbonyl]azetidin-3-yl]methyl]pyrrolidine-1-carboxylate
CID 15459661
(4-nitrophenyl)methyl (2R,4S)-4-acetylsulfanyl-2-[3-(dimethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate
CID 56634587
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 10674439
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(3S)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 10621384
(4-nitrophenyl)methyl (2R,4S)-4-acetylsulfanyl-2-[2-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate
CID 22864776

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-nitrosopyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-nitrosopyrrolidine-1-carboxylate (CID 54165608) is (4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-nitrosopyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-nitrosopyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-nitrosopyrrolidine-1-carboxylate is CC(=O)S[C@H]1CC(N=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-nitrosopyrrolidine-1-carboxylate?
The InChIKey is ORLCAXCUGCOHCT-UEWDXFNNSA-N. The full InChI is InChI=1S/C14H15N3O6S/c1-9(18)24-12-6-13(15-20)16(7-12)14(19)23-8-10-2-4-11(5-3-10)17(21)22/h2-5,12-13H,6-8H2,1H3/t12-,13?/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-nitrosopyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-nitrosopyrrolidine-1-carboxylate has a molecular weight of 353.36 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-nitrosopyrrolidine-1-carboxylate is sourced from PubChem (CID 54165608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).