phenyl (2S)-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate

C19H19N3O5 — CID 1123838

IUPACphenyl (2S)-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCCN1C(=O)Oc1ccccc1
InChIInChI=1S/C19H19N3O5/c1-13-9-10-14(22(25)26)12-16(13)20-18(23)17-8-5-11-21(17)19(24)27-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3,(H,20,23)/t17-/m0/s1
InChIKeySKKRORHTDFNJKD-KRWDZBQOSA-N
MW369.38 g/mol
LogP3.51
Rot. Bonds4

About phenyl (2S)-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate

phenyl (2S)-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 1123838) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is phenyl (2S)-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namephenyl (2S)-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID1123838
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Namephenyl (2S)-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCCN1C(=O)Oc1ccccc1
InChIInChI=1S/C19H19N3O5/c1-13-9-10-14(22(25)26)12-16(13)20-18(23)17-8-5-11-21(17)19(24)27-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3,(H,20,23)/t17-/m0/s1
InChIKeySKKRORHTDFNJKD-KRWDZBQOSA-N
XLogP3.51
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 phenyl (2S)-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of phenyl (2S)-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 1123838) is phenyl (2S)-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for phenyl (2S)-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for phenyl (2S)-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate is Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCCN1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (2S)-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is SKKRORHTDFNJKD-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-13-9-10-14(22(25)26)12-16(13)20-18(23)17-8-5-11-21(17)19(24)27-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3,(H,20,23)/t17-/m0/s1.
What are the key properties of phenyl (2S)-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate?
phenyl (2S)-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 369.38 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2S)-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 1123838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).