tert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate

C16H23BrN4O4 — CID 170646256

IUPACtert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H](Nc2ncc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H23BrN4O4/c1-16(2,3)25-15(22)20-12-6-4-5-11(8-12)19-14-13(21(23)24)7-10(17)9-18-14/h7,9,11-12H,4-6,8H2,1-3H3,(H,18,19)(H,20,22)/t11-,12+/m0/s1
InChIKeySRMKFNWHFWNBDS-NWDGAFQWSA-N
MW415.29 g/mol
LogP4.00
Rot. Bonds4

About tert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate

tert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate (PubChem CID 170646256) has the molecular formula C16H23BrN4O4 and a molecular weight of 415.29 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate
PubChem CID170646256
Molecular FormulaC16H23BrN4O4
Molecular Weight415.29 g/mol
Exact Mass414.09
IUPAC Nametert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H](Nc2ncc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H23BrN4O4/c1-16(2,3)25-15(22)20-12-6-4-5-11(8-12)19-14-13(21(23)24)7-10(17)9-18-14/h7,9,11-12H,4-6,8H2,1-3H3,(H,18,19)(H,20,22)/t11-,12+/m0/s1
InChIKeySRMKFNWHFWNBDS-NWDGAFQWSA-N
XLogP4.00
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-bromo-N-(3,4-dimethylcyclohexyl)-3-nitropyridin-2-amine
CID 64744060
5-bromo-N-cycloheptyl-3-nitropyridin-2-amine
CID 61227669
tert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate
CID 113268191
tert-butyl N-[(1S)-3-[[5-nitro-2-(triazol-2-yl)-4-pyridinyl]amino]cyclohexyl]carbamate
CID 172601792
tert-butyl N-[3-(2-bromo-4-methyl-5-nitroanilino)cyclopentyl]carbamate
CID 113456259
4-N-(5-bromo-3-nitro-2-pyridinyl)-1-N-methylcyclohexane-1,4-diamine
CID 79110639
tert-butyl N-[(1S,3R)-3-[[2-(4-methyl-1,3-oxazol-2-yl)-5-nitro-4-pyridinyl]amino]cyclohexyl]carbamate
CID 172601842
5-bromo-3-nitro-N-[(3S)-oxan-3-yl]pyridin-2-amine
CID 169093551
4-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 61227666
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(1R,3S)-3-[(3-nitroquinolin-4-yl)amino]cyclopentyl]carbamate
CID 154079962
4-[(5-bromo-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylic acid
CID 68730858

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate (CID 170646256) is tert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](Nc2ncc(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate?
The InChIKey is SRMKFNWHFWNBDS-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H23BrN4O4/c1-16(2,3)25-15(22)20-12-6-4-5-11(8-12)19-14-13(21(23)24)7-10(17)9-18-14/h7,9,11-12H,4-6,8H2,1-3H3,(H,18,19)(H,20,22)/t11-,12+/m0/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate?
tert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate has a molecular weight of 415.29 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate is sourced from PubChem (CID 170646256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).