tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]carbamate

C17H24ClN3O4 — CID 162384000

IUPACtert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C17H24ClN3O4/c1-17(2,3)25-16(22)19-11-12-6-8-20(9-7-12)15-5-4-13(21(23)24)10-14(15)18/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,22)
InChIKeyLIKKIIPBHJWEDG-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.99
Rot. Bonds4

About tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]carbamate (PubChem CID 162384000) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]carbamate
PubChem CID162384000
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Nametert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C17H24ClN3O4/c1-17(2,3)25-16(22)19-11-12-6-8-20(9-7-12)15-5-4-13(21(23)24)10-14(15)18/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,22)
InChIKeyLIKKIIPBHJWEDG-UHFFFAOYSA-N
XLogP3.99
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274
tert-butyl N-[[(3R)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
CID 97174632
tert-butyl N-[(3R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 68976816
tert-butyl N-[[1-(5-amino-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate;2-chloro-5-nitropyridine
CID 160904201
2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-nitrobenzoate
CID 118207619
tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate
CID 121204851
tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 60563491
tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate
CID 133328196
1-(2-chloro-4-nitrophenyl)-4-methoxypiperidine
CID 175290845
tert-butyl N-[[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]methyl]carbamate
CID 70649818
2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid
CID 63903538
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]carbamate (CID 162384000) is tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]carbamate?
The InChIKey is LIKKIIPBHJWEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O4/c1-17(2,3)25-16(22)19-11-12-6-8-20(9-7-12)15-5-4-13(21(23)24)10-14(15)18/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]carbamate has a molecular weight of 369.85 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 162384000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).