tert-butyl N-[(1R,2R)-2-[(5-nitropyrimidin-2-yl)-[(3S)-piperidin-3-yl]amino]cyclohexyl]carbamate

C20H32N6O4 — CID 123688151

IUPACtert-butyl N-[(1R,2R)-2-[(5-nitropyrimidin-2-yl)-[(3S)-piperidin-3-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1N(c1ncc([N+](=O)[O-])cn1)[C@H]1CCCNC1
InChIInChI=1S/C20H32N6O4/c1-20(2,3)30-19(27)24-16-8-4-5-9-17(16)25(14-7-6-10-21-11-14)18-22-12-15(13-23-18)26(28)29/h12-14,16-17,21H,4-11H2,1-3H3,(H,24,27)/t14-,16+,17+/m0/s1
InChIKeyVKJUHBAPFGHMHG-USXIJHARSA-N
MW420.51 g/mol
LogP2.78
Rot. Bonds5

About tert-butyl N-[(1R,2R)-2-[(5-nitropyrimidin-2-yl)-[(3S)-piperidin-3-yl]amino]cyclohexyl]carbamate

tert-butyl N-[(1R,2R)-2-[(5-nitropyrimidin-2-yl)-[(3S)-piperidin-3-yl]amino]cyclohexyl]carbamate (PubChem CID 123688151) has the molecular formula C20H32N6O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-2-[(5-nitropyrimidin-2-yl)-[(3S)-piperidin-3-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-2-[(5-nitropyrimidin-2-yl)-[(3S)-piperidin-3-yl]amino]cyclohexyl]carbamate
PubChem CID123688151
Molecular FormulaC20H32N6O4
Molecular Weight420.51 g/mol
Exact Mass420.25
IUPAC Nametert-butyl N-[(1R,2R)-2-[(5-nitropyrimidin-2-yl)-[(3S)-piperidin-3-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1N(c1ncc([N+](=O)[O-])cn1)[C@H]1CCCNC1
InChIInChI=1S/C20H32N6O4/c1-20(2,3)30-19(27)24-16-8-4-5-9-17(16)25(14-7-6-10-21-11-14)18-22-12-15(13-23-18)26(28)29/h12-14,16-17,21H,4-11H2,1-3H3,(H,24,27)/t14-,16+,17+/m0/s1
InChIKeyVKJUHBAPFGHMHG-USXIJHARSA-N
XLogP2.78
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1R,2R)-2-[(5-nitropyrimidin-2-yl)-[(3S)-piperidin-3-yl]amino]cyclohexyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]carbamate
CID 123956534
N-ethyl-5-nitro-N-piperidin-3-ylpyrimidin-2-amine
CID 63638105
1-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]-3-phenylurea
CID 123540900
tert-butyl N-[4-(3,4-dimethyl-2-nitrophenyl)sulfonylazepan-3-yl]carbamate
CID 176719503
tert-butyl N-[(2S)-2-(dimethylamino)cyclopentyl]carbamate
CID 143692343
tert-butyl N-[2-(azepan-4-ylamino)cycloheptyl]carbamate
CID 107244081
tert-butyl N-[(1R,2S)-2-methylcyclopentyl]carbamate
CID 162343214
tert-butyl N-[(4S)-4-hydroxypiperidin-3-yl]carbamate
CID 118297090
tert-butyl N-[(3R,4S)-4-hydroxypiperidin-3-yl]carbamate
CID 118178604
benzyl N-[(1R,2R)-2-[4-(1,3-oxazol-2-yl)-N-[(3S)-piperidin-3-yl]anilino]cyclohexyl]carbamate
CID 123519044
tert-butyl N-[(3S)-azepan-3-yl]carbamate;tert-butyl N-[(3R)-azepan-3-yl]carbamate;tert-butyl N-[(4S)-azepan-4-yl]carbamate;tert-butyl N-[(4R)-azepan-4-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;3-methylazetidine
CID 157216314
(3-nitro-4-pyridinyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate
CID 175123042

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-2-[(5-nitropyrimidin-2-yl)-[(3S)-piperidin-3-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-2-[(5-nitropyrimidin-2-yl)-[(3S)-piperidin-3-yl]amino]cyclohexyl]carbamate (CID 123688151) is tert-butyl N-[(1R,2R)-2-[(5-nitropyrimidin-2-yl)-[(3S)-piperidin-3-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-2-[(5-nitropyrimidin-2-yl)-[(3S)-piperidin-3-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-2-[(5-nitropyrimidin-2-yl)-[(3S)-piperidin-3-yl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1N(c1ncc([N+](=O)[O-])cn1)[C@H]1CCCNC1.
What is the InChIKey of tert-butyl N-[(1R,2R)-2-[(5-nitropyrimidin-2-yl)-[(3S)-piperidin-3-yl]amino]cyclohexyl]carbamate?
The InChIKey is VKJUHBAPFGHMHG-USXIJHARSA-N. The full InChI is InChI=1S/C20H32N6O4/c1-20(2,3)30-19(27)24-16-8-4-5-9-17(16)25(14-7-6-10-21-11-14)18-22-12-15(13-23-18)26(28)29/h12-14,16-17,21H,4-11H2,1-3H3,(H,24,27)/t14-,16+,17+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2R)-2-[(5-nitropyrimidin-2-yl)-[(3S)-piperidin-3-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1R,2R)-2-[(5-nitropyrimidin-2-yl)-[(3S)-piperidin-3-yl]amino]cyclohexyl]carbamate has a molecular weight of 420.51 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-2-[(5-nitropyrimidin-2-yl)-[(3S)-piperidin-3-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 123688151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).