tert-butyl N-[1-(4-methoxy-4-methylcyclohexyl)-5-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxymethyl]-2-oxo-3-pyridinyl]carbamate

C28H45N3O7 — CID 177331219

IUPACtert-butyl N-[1-(4-methoxy-4-methylcyclohexyl)-5-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxymethyl]-2-oxo-3-pyridinyl]carbamate
SMILESCOC1(C)CCC(n2cc(CO[C@@H]3CC[C@H]3NC(=O)OC(C)(C)C)cc(NC(=O)OC(C)(C)C)c2=O)CC1
InChIInChI=1S/C28H45N3O7/c1-26(2,3)37-24(33)29-20-9-10-22(20)36-17-18-15-21(30-25(34)38-27(4,5)6)23(32)31(16-18)19-11-13-28(7,35-8)14-12-19/h15-16,19-20,22H,9-14,17H2,1-8H3,(H,29,33)(H,30,34)/t19?,20-,22-,28?/m1/s1
InChIKeyRCMWEEOFVYDTDO-FATSXEGRSA-N
MW535.68 g/mol
LogP5.29
Rot. Bonds7

About tert-butyl N-[1-(4-methoxy-4-methylcyclohexyl)-5-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxymethyl]-2-oxo-3-pyridinyl]carbamate

tert-butyl N-[1-(4-methoxy-4-methylcyclohexyl)-5-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxymethyl]-2-oxo-3-pyridinyl]carbamate (PubChem CID 177331219) has the molecular formula C28H45N3O7 and a molecular weight of 535.68 g/mol. Its IUPAC name is tert-butyl N-[1-(4-methoxy-4-methylcyclohexyl)-5-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxymethyl]-2-oxo-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-methoxy-4-methylcyclohexyl)-5-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxymethyl]-2-oxo-3-pyridinyl]carbamate
PubChem CID177331219
Molecular FormulaC28H45N3O7
Molecular Weight535.68 g/mol
Exact Mass535.33
IUPAC Nametert-butyl N-[1-(4-methoxy-4-methylcyclohexyl)-5-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxymethyl]-2-oxo-3-pyridinyl]carbamate
SMILESCOC1(C)CCC(n2cc(CO[C@@H]3CC[C@H]3NC(=O)OC(C)(C)C)cc(NC(=O)OC(C)(C)C)c2=O)CC1
InChIInChI=1S/C28H45N3O7/c1-26(2,3)37-24(33)29-20-9-10-22(20)36-17-18-15-21(30-25(34)38-27(4,5)6)23(32)31(16-18)19-11-13-28(7,35-8)14-12-19/h15-16,19-20,22H,9-14,17H2,1-8H3,(H,29,33)(H,30,34)/t19?,20-,22-,28?/m1/s1
InChIKeyRCMWEEOFVYDTDO-FATSXEGRSA-N
XLogP5.29
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-(4-methoxy-4-methylcyclohexyl)-5-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxymethyl]-2-oxo-3-pyridinyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamate
CID 58216148
tert-butyl N-[1-(4-methoxy-4-methylcyclohexyl)piperidin-4-yl]carbamate
CID 91018778
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate;tert-butyl N-[(1S)-2-phenylmethoxycyclohexyl]carbamate
CID 158364614
tert-butyl N-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-2-oxo-3-pyridinyl]carbamate
CID 137457794
methyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxylate
CID 170945380
tert-butyl N-[1-(4,4-difluorocyclohexyl)-6-oxo-3-pyridinyl]carbamate
CID 171835902
1-cyclopropyl-6,8-difluoro-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 67036030
tert-butyl N-[5-[(1-hydroxycyclopropyl)methyl]-2,3-dimethylphenyl]carbamate
CID 117117530
5-[[1-(4-methoxy-4-methylcyclohexyl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 137450539
7-[(3R,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15537057
tert-butyl N-(3-methoxy-3-methylcyclohexyl)carbamate
CID 90063142
N-(2-hydroxycyclobutyl)-5-[[1-(4-methoxy-4-methylcyclohexyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 139425648

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-methoxy-4-methylcyclohexyl)-5-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxymethyl]-2-oxo-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-methoxy-4-methylcyclohexyl)-5-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxymethyl]-2-oxo-3-pyridinyl]carbamate (CID 177331219) is tert-butyl N-[1-(4-methoxy-4-methylcyclohexyl)-5-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxymethyl]-2-oxo-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-methoxy-4-methylcyclohexyl)-5-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxymethyl]-2-oxo-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-methoxy-4-methylcyclohexyl)-5-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxymethyl]-2-oxo-3-pyridinyl]carbamate is COC1(C)CCC(n2cc(CO[C@@H]3CC[C@H]3NC(=O)OC(C)(C)C)cc(NC(=O)OC(C)(C)C)c2=O)CC1.
What is the InChIKey of tert-butyl N-[1-(4-methoxy-4-methylcyclohexyl)-5-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxymethyl]-2-oxo-3-pyridinyl]carbamate?
The InChIKey is RCMWEEOFVYDTDO-FATSXEGRSA-N. The full InChI is InChI=1S/C28H45N3O7/c1-26(2,3)37-24(33)29-20-9-10-22(20)36-17-18-15-21(30-25(34)38-27(4,5)6)23(32)31(16-18)19-11-13-28(7,35-8)14-12-19/h15-16,19-20,22H,9-14,17H2,1-8H3,(H,29,33)(H,30,34)/t19?,20-,22-,28?/m1/s1.
What are the key properties of tert-butyl N-[1-(4-methoxy-4-methylcyclohexyl)-5-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxymethyl]-2-oxo-3-pyridinyl]carbamate?
tert-butyl N-[1-(4-methoxy-4-methylcyclohexyl)-5-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxymethyl]-2-oxo-3-pyridinyl]carbamate has a molecular weight of 535.68 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-methoxy-4-methylcyclohexyl)-5-[[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxymethyl]-2-oxo-3-pyridinyl]carbamate is sourced from PubChem (CID 177331219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).