2-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid

C16H18N2O5 — CID 120977540

IUPAC2-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C1CC1
InChIInChI=1S/C16H18N2O5/c19-15(13-7-8-14(13)16(20)21)17(11-5-6-11)9-10-1-3-12(4-2-10)18(22)23/h1-4,11,13-14H,5-9H2,(H,20,21)
InChIKeyYETDAGSEYUQSDD-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.20
Rot. Bonds6

About 2-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid

2-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120977540) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120977540
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name2-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C1CC1
InChIInChI=1S/C16H18N2O5/c19-15(13-7-8-14(13)16(20)21)17(11-5-6-11)9-10-1-3-12(4-2-10)18(22)23/h1-4,11,13-14H,5-9H2,(H,20,21)
InChIKeyYETDAGSEYUQSDD-UHFFFAOYSA-N
XLogP2.20
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065850
5-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]furan-2-carboxylic acid
CID 120690672
9-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120993785
2-[cyclopropyl-[(4-methylphenyl)methyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60948626
(2R)-2-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]propanamide
CID 99704867
3-[2-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 120690673
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-nitrobenzamide
CID 9298236
2-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 112717887
(1R,2S,4R)-4-(4-nitrophenyl)cyclohexane-1,2-dicarboxylic acid
CID 26412216
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide
CID 18200592
2-[2-(4-nitrophenyl)ethylamino]cyclobutane-1-carboxylic acid
CID 103243126
2-[methyl-[4-(4-nitrophenyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 66738210

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid (CID 120977540) is 2-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid is O=C(O)C1CCC1C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is YETDAGSEYUQSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c19-15(13-7-8-14(13)16(20)21)17(11-5-6-11)9-10-1-3-12(4-2-10)18(22)23/h1-4,11,13-14H,5-9H2,(H,20,21).
What are the key properties of 2-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid?
2-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 318.33 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120977540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).