tert-butyl N-[[(3S)-1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]methyl]carbamate

C19H27N3O5 — CID 97007330

IUPACtert-butyl N-[[(3S)-1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]methyl]carbamate
SMILESCc1cccc(C(=O)N2CCC[C@@H](CNC(=O)OC(C)(C)C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C19H27N3O5/c1-13-7-5-9-15(16(13)22(25)26)17(23)21-10-6-8-14(12-21)11-20-18(24)27-19(2,3)4/h5,7,9,14H,6,8,10-12H2,1-4H3,(H,20,24)/t14-/m0/s1
InChIKeyJLBIIUYYCMESPQ-AWEZNQCLSA-N
MW377.44 g/mol
LogP3.28
Rot. Bonds4

About tert-butyl N-[[(3S)-1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S)-1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]methyl]carbamate (PubChem CID 97007330) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]methyl]carbamate
PubChem CID97007330
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Nametert-butyl N-[[(3S)-1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]methyl]carbamate
SMILESCc1cccc(C(=O)N2CCC[C@@H](CNC(=O)OC(C)(C)C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C19H27N3O5/c1-13-7-5-9-15(16(13)22(25)26)17(23)21-10-6-8-14(12-21)11-20-18(24)27-19(2,3)4/h5,7,9,14H,6,8,10-12H2,1-4H3,(H,20,24)/t14-/m0/s1
InChIKeyJLBIIUYYCMESPQ-AWEZNQCLSA-N
XLogP3.28
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

tert-butyl N-[[(3R)-1-(2,6-difluorobenzoyl)piperidin-3-yl]methyl]carbamate
CID 97007691
methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
CID 141463922
tert-butyl N-[[(3R)-1-(1H-indazole-3-carbonyl)piperidin-3-yl]methyl]carbamate
CID 52761217
tert-butyl N-[[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methyl]carbamate
CID 94824268
methyl (3S)-3-[(3-methyl-2-nitrobenzoyl)amino]piperidine-1-carboxylate
CID 95158874
[3-(methylamino)pyrrolidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
CID 119413694
[3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119395271
(4-amino-3-ethylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone
CID 81450867
tert-butyl 3-[[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carboxylate
CID 60621875
methyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate
CID 4997338
tert-butyl N-[[1-[3-(4-chlorophenyl)propanoyl]piperidin-3-yl]methyl]carbamate
CID 23590478
methyl 1-[1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]triazole-4-carboxylate
CID 75457102

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]methyl]carbamate (CID 97007330) is tert-butyl N-[[(3S)-1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]methyl]carbamate is Cc1cccc(C(=O)N2CCC[C@@H](CNC(=O)OC(C)(C)C)C2)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[[(3S)-1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]methyl]carbamate?
The InChIKey is JLBIIUYYCMESPQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-13-7-5-9-15(16(13)22(25)26)17(23)21-10-6-8-14(12-21)11-20-18(24)27-19(2,3)4/h5,7,9,14H,6,8,10-12H2,1-4H3,(H,20,24)/t14-/m0/s1.
What are the key properties of tert-butyl N-[[(3S)-1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S)-1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]methyl]carbamate has a molecular weight of 377.44 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S)-1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 97007330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).