tert-butyl N-[(1S,3R)-3-[[2-(4-methyl-1,3-oxazol-2-yl)-5-nitro-4-pyridinyl]amino]cyclohexyl]carbamate

C20H27N5O5 — CID 172601842

IUPACtert-butyl N-[(1S,3R)-3-[[2-(4-methyl-1,3-oxazol-2-yl)-5-nitro-4-pyridinyl]amino]cyclohexyl]carbamate
SMILESCc1coc(-c2cc(N[C@@H]3CCC[C@H](NC(=O)OC(C)(C)C)C3)c([N+](=O)[O-])cn2)n1
InChIInChI=1S/C20H27N5O5/c1-12-11-29-18(22-12)16-9-15(17(10-21-16)25(27)28)23-13-6-5-7-14(8-13)24-19(26)30-20(2,3)4/h9-11,13-14H,5-8H2,1-4H3,(H,21,23)(H,24,26)/t13-,14+/m1/s1
InChIKeyQWVYIKALPSDZTL-KGLIPLIRSA-N
MW417.47 g/mol
LogP4.20
Rot. Bonds5

About tert-butyl N-[(1S,3R)-3-[[2-(4-methyl-1,3-oxazol-2-yl)-5-nitro-4-pyridinyl]amino]cyclohexyl]carbamate

tert-butyl N-[(1S,3R)-3-[[2-(4-methyl-1,3-oxazol-2-yl)-5-nitro-4-pyridinyl]amino]cyclohexyl]carbamate (PubChem CID 172601842) has the molecular formula C20H27N5O5 and a molecular weight of 417.47 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[[2-(4-methyl-1,3-oxazol-2-yl)-5-nitro-4-pyridinyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-[[2-(4-methyl-1,3-oxazol-2-yl)-5-nitro-4-pyridinyl]amino]cyclohexyl]carbamate
PubChem CID172601842
Molecular FormulaC20H27N5O5
Molecular Weight417.47 g/mol
Exact Mass417.20
IUPAC Nametert-butyl N-[(1S,3R)-3-[[2-(4-methyl-1,3-oxazol-2-yl)-5-nitro-4-pyridinyl]amino]cyclohexyl]carbamate
SMILESCc1coc(-c2cc(N[C@@H]3CCC[C@H](NC(=O)OC(C)(C)C)C3)c([N+](=O)[O-])cn2)n1
InChIInChI=1S/C20H27N5O5/c1-12-11-29-18(22-12)16-9-15(17(10-21-16)25(27)28)23-13-6-5-7-14(8-13)24-19(26)30-20(2,3)4/h9-11,13-14H,5-8H2,1-4H3,(H,21,23)(H,24,26)/t13-,14+/m1/s1
InChIKeyQWVYIKALPSDZTL-KGLIPLIRSA-N
XLogP4.20
TPSA132.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.20
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'}

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Related Compounds

tert-butyl N-[(1S)-3-[[5-nitro-2-(triazol-2-yl)-4-pyridinyl]amino]cyclohexyl]carbamate
CID 172601792
tert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate
CID 113268191
tert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate
CID 170646256
tert-butyl N-[3-(2-bromo-4-methyl-5-nitroanilino)cyclopentyl]carbamate
CID 113456259
6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid
CID 166590618
tert-butyl N-[(1R,3S)-3-[(3-nitroquinolin-4-yl)amino]cyclopentyl]carbamate
CID 154079962
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate
CID 103720068
tert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate
CID 66877331
tert-butyl N-[3-(4-acetamidoanilino)cyclohexyl]carbamate
CID 113247856
tert-butyl N-[(1S,3R)-3-(pyrimidin-2-ylamino)cyclohexyl]carbamate
CID 99620412
tert-butyl N-[3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67348748

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-[[2-(4-methyl-1,3-oxazol-2-yl)-5-nitro-4-pyridinyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-3-[[2-(4-methyl-1,3-oxazol-2-yl)-5-nitro-4-pyridinyl]amino]cyclohexyl]carbamate (CID 172601842) is tert-butyl N-[(1S,3R)-3-[[2-(4-methyl-1,3-oxazol-2-yl)-5-nitro-4-pyridinyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-[[2-(4-methyl-1,3-oxazol-2-yl)-5-nitro-4-pyridinyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-[[2-(4-methyl-1,3-oxazol-2-yl)-5-nitro-4-pyridinyl]amino]cyclohexyl]carbamate is Cc1coc(-c2cc(N[C@@H]3CCC[C@H](NC(=O)OC(C)(C)C)C3)c([N+](=O)[O-])cn2)n1.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-[[2-(4-methyl-1,3-oxazol-2-yl)-5-nitro-4-pyridinyl]amino]cyclohexyl]carbamate?
The InChIKey is QWVYIKALPSDZTL-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H27N5O5/c1-12-11-29-18(22-12)16-9-15(17(10-21-16)25(27)28)23-13-6-5-7-14(8-13)24-19(26)30-20(2,3)4/h9-11,13-14H,5-8H2,1-4H3,(H,21,23)(H,24,26)/t13-,14+/m1/s1.
What are the key properties of tert-butyl N-[(1S,3R)-3-[[2-(4-methyl-1,3-oxazol-2-yl)-5-nitro-4-pyridinyl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1S,3R)-3-[[2-(4-methyl-1,3-oxazol-2-yl)-5-nitro-4-pyridinyl]amino]cyclohexyl]carbamate has a molecular weight of 417.47 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-3-[[2-(4-methyl-1,3-oxazol-2-yl)-5-nitro-4-pyridinyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 172601842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).