tert-butyl (2S)-2-[(2-methoxy-5-nitrobenzoyl)carbamoyl]pyrrolidine-1-carboxylate

C18H23N3O7 — CID 54446862

IUPACtert-butyl (2S)-2-[(2-methoxy-5-nitrobenzoyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23N3O7/c1-18(2,3)28-17(24)20-9-5-6-13(20)16(23)19-15(22)12-10-11(21(25)26)7-8-14(12)27-4/h7-8,10,13H,5-6,9H2,1-4H3,(H,19,22,23)/t13-/m0/s1
InChIKeyWSDGHOGFQQCVHK-ZDUSSCGKSA-N
MW393.40 g/mol
LogP2.26
Rot. Bonds4

About tert-butyl (2S)-2-[(2-methoxy-5-nitrobenzoyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2-methoxy-5-nitrobenzoyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 54446862) has the molecular formula C18H23N3O7 and a molecular weight of 393.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methoxy-5-nitrobenzoyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-methoxy-5-nitrobenzoyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID54446862
Molecular FormulaC18H23N3O7
Molecular Weight393.40 g/mol
Exact Mass393.15
IUPAC Nametert-butyl (2S)-2-[(2-methoxy-5-nitrobenzoyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23N3O7/c1-18(2,3)28-17(24)20-9-5-6-13(20)16(23)19-15(22)12-10-11(21(25)26)7-8-14(12)27-4/h7-8,10,13H,5-6,9H2,1-4H3,(H,19,22,23)/t13-/m0/s1
InChIKeyWSDGHOGFQQCVHK-ZDUSSCGKSA-N
XLogP2.26
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 551022
tert-butyl (2S)-2-[[(3-nitrobenzoyl)amino]carbamoyl]pyrrolidine-1-carboxylate
CID 55944175
tert-butyl (2S)-2-[(2-amino-5-nitrophenyl)carbamothioyl]pyrrolidine-1-carboxylate
CID 101237960
tert-butyl (2R)-2-[(2-methoxy-5-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 41373974
tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11934895
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
N-cyclopropyl-2-methoxy-5-nitrobenzamide
CID 9210144
tert-butyl (2R)-2-[[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 91487155
tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 86614206
N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxy-5-nitrobenzamide
CID 104927344
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methoxy-5-nitrobenzoyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2-methoxy-5-nitrobenzoyl)carbamoyl]pyrrolidine-1-carboxylate (CID 54446862) is tert-butyl (2S)-2-[(2-methoxy-5-nitrobenzoyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-methoxy-5-nitrobenzoyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2-methoxy-5-nitrobenzoyl)carbamoyl]pyrrolidine-1-carboxylate is COc1ccc([N+](=O)[O-])cc1C(=O)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2-methoxy-5-nitrobenzoyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is WSDGHOGFQQCVHK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O7/c1-18(2,3)28-17(24)20-9-5-6-13(20)16(23)19-15(22)12-10-11(21(25)26)7-8-14(12)27-4/h7-8,10,13H,5-6,9H2,1-4H3,(H,19,22,23)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-methoxy-5-nitrobenzoyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2-methoxy-5-nitrobenzoyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 393.40 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-methoxy-5-nitrobenzoyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 54446862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).