(4-nitrophenyl)methyl (2S,4S)-2-carbonochloridoyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate

C21H21ClN2O6S — CID 56973809

IUPAC(4-nitrophenyl)methyl (2S,4S)-2-carbonochloridoyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CS[C@H]2C[C@@H](C(=O)Cl)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C21H21ClN2O6S/c1-29-17-8-4-15(5-9-17)13-31-18-10-19(20(22)25)23(11-18)21(26)30-12-14-2-6-16(7-3-14)24(27)28/h2-9,18-19H,10-13H2,1H3/t18-,19-/m0/s1
InChIKeyYUSXWNYNBSEFMI-OALUTQOASA-N
MW464.93 g/mol
LogP4.38
Rot. Bonds8

About (4-nitrophenyl)methyl (2S,4S)-2-carbonochloridoyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-2-carbonochloridoyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate (PubChem CID 56973809) has the molecular formula C21H21ClN2O6S and a molecular weight of 464.93 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-2-carbonochloridoyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4S)-2-carbonochloridoyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
PubChem CID56973809
Molecular FormulaC21H21ClN2O6S
Molecular Weight464.93 g/mol
Exact Mass464.08
IUPAC Name(4-nitrophenyl)methyl (2S,4S)-2-carbonochloridoyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CS[C@H]2C[C@@H](C(=O)Cl)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C21H21ClN2O6S/c1-29-17-8-4-15(5-9-17)13-31-18-10-19(20(22)25)23(11-18)21(26)30-12-14-2-6-16(7-3-14)24(27)28/h2-9,18-19H,10-13H2,1H3/t18-,19-/m0/s1
InChIKeyYUSXWNYNBSEFMI-OALUTQOASA-N
XLogP4.38
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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,4S)-2-carbonochloridoyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-carbonochloridoyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate (CID 56973809) is (4-nitrophenyl)methyl (2S,4S)-2-carbonochloridoyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-2-carbonochloridoyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-2-carbonochloridoyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate is COc1ccc(CS[C@H]2C[C@@H](C(=O)Cl)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4S)-2-carbonochloridoyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
The InChIKey is YUSXWNYNBSEFMI-OALUTQOASA-N. The full InChI is InChI=1S/C21H21ClN2O6S/c1-29-17-8-4-15(5-9-17)13-31-18-10-19(20(22)25)23(11-18)21(26)30-12-14-2-6-16(7-3-14)24(27)28/h2-9,18-19H,10-13H2,1H3/t18-,19-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4S)-2-carbonochloridoyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4S)-2-carbonochloridoyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate has a molecular weight of 464.93 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4S)-2-carbonochloridoyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 56973809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).