(4-nitrophenyl)methyl 4-(1-chloro-1-oxobutan-2-yl)piperidine-1-carboxylate

C17H21ClN2O5 — CID 18621035

IUPAC(4-nitrophenyl)methyl 4-(1-chloro-1-oxobutan-2-yl)piperidine-1-carboxylate
SMILESCCC(C(=O)Cl)C1CCN(C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H21ClN2O5/c1-2-15(16(18)21)13-7-9-19(10-8-13)17(22)25-11-12-3-5-14(6-4-12)20(23)24/h3-6,13,15H,2,7-11H2,1H3
InChIKeyRHKFODVKZFGSDY-UHFFFAOYSA-N
MW368.82 g/mol
LogP3.73
Rot. Bonds6

About (4-nitrophenyl)methyl 4-(1-chloro-1-oxobutan-2-yl)piperidine-1-carboxylate

(4-nitrophenyl)methyl 4-(1-chloro-1-oxobutan-2-yl)piperidine-1-carboxylate (PubChem CID 18621035) has the molecular formula C17H21ClN2O5 and a molecular weight of 368.82 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-(1-chloro-1-oxobutan-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-(1-chloro-1-oxobutan-2-yl)piperidine-1-carboxylate
PubChem CID18621035
Molecular FormulaC17H21ClN2O5
Molecular Weight368.82 g/mol
Exact Mass368.11
IUPAC Name(4-nitrophenyl)methyl 4-(1-chloro-1-oxobutan-2-yl)piperidine-1-carboxylate
SMILESCCC(C(=O)Cl)C1CCN(C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H21ClN2O5/c1-2-15(16(18)21)13-7-9-19(10-8-13)17(22)25-11-12-3-5-14(6-4-12)20(23)24/h3-6,13,15H,2,7-11H2,1H3
InChIKeyRHKFODVKZFGSDY-UHFFFAOYSA-N
XLogP3.73
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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

2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid
CID 13334372
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 22242766
(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate
CID 78764011
(4-nitrophenyl)methyl 3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 152747110
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 10673368
(4-nitrophenyl)methyl 4-formyl-4-hydroxypiperidine-1-carboxylate
CID 54453615
4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid
CID 56995490
benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate
CID 139373838
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
prop-2-enyl 4-[(2S,4R)-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 139709258

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-(1-chloro-1-oxobutan-2-yl)piperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 4-(1-chloro-1-oxobutan-2-yl)piperidine-1-carboxylate (CID 18621035) is (4-nitrophenyl)methyl 4-(1-chloro-1-oxobutan-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-(1-chloro-1-oxobutan-2-yl)piperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 4-(1-chloro-1-oxobutan-2-yl)piperidine-1-carboxylate is CCC(C(=O)Cl)C1CCN(C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (4-nitrophenyl)methyl 4-(1-chloro-1-oxobutan-2-yl)piperidine-1-carboxylate?
The InChIKey is RHKFODVKZFGSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O5/c1-2-15(16(18)21)13-7-9-19(10-8-13)17(22)25-11-12-3-5-14(6-4-12)20(23)24/h3-6,13,15H,2,7-11H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 4-(1-chloro-1-oxobutan-2-yl)piperidine-1-carboxylate?
(4-nitrophenyl)methyl 4-(1-chloro-1-oxobutan-2-yl)piperidine-1-carboxylate has a molecular weight of 368.82 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-(1-chloro-1-oxobutan-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 18621035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).