prop-1-en-2-yl 4-(5-cyclopropyl-2-nitroanilino)piperidine-1-carboxylate

C18H23N3O4 — CID 89075588

IUPACprop-1-en-2-yl 4-(5-cyclopropyl-2-nitroanilino)piperidine-1-carboxylate
SMILESC=C(C)OC(=O)N1CCC(Nc2cc(C3CC3)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H23N3O4/c1-12(2)25-18(22)20-9-7-15(8-10-20)19-16-11-14(13-3-4-13)5-6-17(16)21(23)24/h5-6,11,13,15,19H,1,3-4,7-10H2,2H3
InChIKeyJHWFQDAMKYDLJW-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.02
Rot. Bonds5

About prop-1-en-2-yl 4-(5-cyclopropyl-2-nitroanilino)piperidine-1-carboxylate

prop-1-en-2-yl 4-(5-cyclopropyl-2-nitroanilino)piperidine-1-carboxylate (PubChem CID 89075588) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is prop-1-en-2-yl 4-(5-cyclopropyl-2-nitroanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nameprop-1-en-2-yl 4-(5-cyclopropyl-2-nitroanilino)piperidine-1-carboxylate
PubChem CID89075588
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Nameprop-1-en-2-yl 4-(5-cyclopropyl-2-nitroanilino)piperidine-1-carboxylate
SMILESC=C(C)OC(=O)N1CCC(Nc2cc(C3CC3)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H23N3O4/c1-12(2)25-18(22)20-9-7-15(8-10-20)19-16-11-14(13-3-4-13)5-6-17(16)21(23)24/h5-6,11,13,15,19H,1,3-4,7-10H2,2H3
InChIKeyJHWFQDAMKYDLJW-UHFFFAOYSA-N
XLogP4.02
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(5-methyl-2-nitroanilino)piperidine-1-carboxamide
CID 115912396
3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid
CID 82784640
ethyl 4-[5-[methoxy(methyl)carbamoyl]-2-nitroanilino]piperidine-1-carboxylate
CID 126616999
methyl 4-(4-iodo-2-nitroanilino)piperidine-1-carboxylate
CID 133273494
1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone
CID 2890856
methyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 59465527
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
2-methylpropyl 3-(5-bromo-2-nitroanilino)pyrrolidine-1-carboxylate
CID 71116561
ethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 23374509
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 59846748
tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 75487542
2-methylpropyl 4-(5-chloro-4-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 69128152

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 4-(5-cyclopropyl-2-nitroanilino)piperidine-1-carboxylate?
The IUPAC name of prop-1-en-2-yl 4-(5-cyclopropyl-2-nitroanilino)piperidine-1-carboxylate (CID 89075588) is prop-1-en-2-yl 4-(5-cyclopropyl-2-nitroanilino)piperidine-1-carboxylate.
What is the SMILES notation for prop-1-en-2-yl 4-(5-cyclopropyl-2-nitroanilino)piperidine-1-carboxylate?
The canonical SMILES for prop-1-en-2-yl 4-(5-cyclopropyl-2-nitroanilino)piperidine-1-carboxylate is C=C(C)OC(=O)N1CCC(Nc2cc(C3CC3)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of prop-1-en-2-yl 4-(5-cyclopropyl-2-nitroanilino)piperidine-1-carboxylate?
The InChIKey is JHWFQDAMKYDLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-12(2)25-18(22)20-9-7-15(8-10-20)19-16-11-14(13-3-4-13)5-6-17(16)21(23)24/h5-6,11,13,15,19H,1,3-4,7-10H2,2H3.
What are the key properties of prop-1-en-2-yl 4-(5-cyclopropyl-2-nitroanilino)piperidine-1-carboxylate?
prop-1-en-2-yl 4-(5-cyclopropyl-2-nitroanilino)piperidine-1-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 4-(5-cyclopropyl-2-nitroanilino)piperidine-1-carboxylate is sourced from PubChem (CID 89075588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).