ethyl (1S,2R,3S)-2-(hydroxymethyl)-3-[(4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylate

C14H16N2O6 — CID 177440482

IUPACethyl (1S,2R,3S)-2-(hydroxymethyl)-3-[(4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](CO)[C@@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O6/c1-2-22-14(19)12-10(7-17)11(12)13(18)15-8-3-5-9(6-4-8)16(20)21/h3-6,10-12,17H,2,7H2,1H3,(H,15,18)/t10-,11+,12+/m1/s1
InChIKeyBCIPWYGJRLTZCU-WOPDTQHZSA-N
MW308.29 g/mol
LogP0.95
Rot. Bonds6

About ethyl (1S,2R,3S)-2-(hydroxymethyl)-3-[(4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylate

ethyl (1S,2R,3S)-2-(hydroxymethyl)-3-[(4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylate (PubChem CID 177440482) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is ethyl (1S,2R,3S)-2-(hydroxymethyl)-3-[(4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3S)-2-(hydroxymethyl)-3-[(4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylate
PubChem CID177440482
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Nameethyl (1S,2R,3S)-2-(hydroxymethyl)-3-[(4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](CO)[C@@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O6/c1-2-22-14(19)12-10(7-17)11(12)13(18)15-8-3-5-9(6-4-8)16(20)21/h3-6,10-12,17H,2,7H2,1H3,(H,15,18)/t10-,11+,12+/m1/s1
InChIKeyBCIPWYGJRLTZCU-WOPDTQHZSA-N
XLogP0.95
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-4-carboxylate
CID 2943790
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
ethyl 3-(4-nitroanilino)prop-2-enoate
CID 4083946
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate
CID 46513780
ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 59667549
ethyl 2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate
CID 19578777
ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3501991
ethyl (1S,2R,3R)-2-[[(E)-(3-nitrophenyl)methylideneamino]carbamoyl]-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
CID 124836721
ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(4-nitrobenzoyl)amino]phenyl]prop-2-enoate
CID 54677749
ethyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6899031

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3S)-2-(hydroxymethyl)-3-[(4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,3S)-2-(hydroxymethyl)-3-[(4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylate (CID 177440482) is ethyl (1S,2R,3S)-2-(hydroxymethyl)-3-[(4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3S)-2-(hydroxymethyl)-3-[(4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,3S)-2-(hydroxymethyl)-3-[(4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1[C@H](CO)[C@@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (1S,2R,3S)-2-(hydroxymethyl)-3-[(4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylate?
The InChIKey is BCIPWYGJRLTZCU-WOPDTQHZSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-2-22-14(19)12-10(7-17)11(12)13(18)15-8-3-5-9(6-4-8)16(20)21/h3-6,10-12,17H,2,7H2,1H3,(H,15,18)/t10-,11+,12+/m1/s1.
What are the key properties of ethyl (1S,2R,3S)-2-(hydroxymethyl)-3-[(4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylate?
ethyl (1S,2R,3S)-2-(hydroxymethyl)-3-[(4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylate has a molecular weight of 308.29 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3S)-2-(hydroxymethyl)-3-[(4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 177440482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).