tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[2-(phenylmethoxyamino)-1-pyridin-3-ylcyclohex-2-en-1-yl]carbamate

C28H38N4O5 — CID 57302994

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[2-(phenylmethoxyamino)-1-pyridin-3-ylcyclohex-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C1(c2cccnc2)CCCC=C1NOCc1ccccc1
InChIInChI=1S/C28H38N4O5/c1-26(2,3)36-24(33)30-32(25(34)37-27(4,5)6)28(22-15-12-18-29-19-22)17-11-10-16-23(28)31-35-20-21-13-8-7-9-14-21/h7-9,12-16,18-19,31H,10-11,17,20H2,1-6H3,(H,30,33)
InChIKeyBLUFMDIIOSKRTN-UHFFFAOYSA-N
MW510.64 g/mol
LogP5.74
Rot. Bonds6

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[2-(phenylmethoxyamino)-1-pyridin-3-ylcyclohex-2-en-1-yl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[2-(phenylmethoxyamino)-1-pyridin-3-ylcyclohex-2-en-1-yl]carbamate (PubChem CID 57302994) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[2-(phenylmethoxyamino)-1-pyridin-3-ylcyclohex-2-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[2-(phenylmethoxyamino)-1-pyridin-3-ylcyclohex-2-en-1-yl]carbamate
PubChem CID57302994
Molecular FormulaC28H38N4O5
Molecular Weight510.64 g/mol
Exact Mass510.28
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[2-(phenylmethoxyamino)-1-pyridin-3-ylcyclohex-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C1(c2cccnc2)CCCC=C1NOCc1ccccc1
InChIInChI=1S/C28H38N4O5/c1-26(2,3)36-24(33)30-32(25(34)37-27(4,5)6)28(22-15-12-18-29-19-22)17-11-10-16-23(28)31-35-20-21-13-8-7-9-14-21/h7-9,12-16,18-19,31H,10-11,17,20H2,1-6H3,(H,30,33)
InChIKeyBLUFMDIIOSKRTN-UHFFFAOYSA-N
XLogP5.74
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate
CID 139535435
tert-butyl N-methyl-N-(1-pyridin-3-ylcyclopropyl)carbamate
CID 151516275
tert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 139535988
tert-butyl N-methyl-N-(4-pyridin-3-ylpiperidin-4-yl)carbamate
CID 121230488
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-oxo-3-phenylmethoxy-1H-indol-3-yl)carbamate
CID 135027349
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(3-pyridin-4-yl-1-bicyclo[1.1.1]pentanyl)carbamate
CID 138971197
tert-butyl N-benzyl-N-(pyridine-3-carbonyl)carbamate
CID 101149304
methyl-[2-methyl-1-(1-pyridin-3-ylcyclopropyl)propan-2-yl]carbamic acid
CID 175156144
3-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]propanoic acid
CID 118973522
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-3-ylpiperidine-4-carboxylic acid
CID 54382242
tert-butyl N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 59438753
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-(phenylmethoxymethyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 176808136

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[2-(phenylmethoxyamino)-1-pyridin-3-ylcyclohex-2-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[2-(phenylmethoxyamino)-1-pyridin-3-ylcyclohex-2-en-1-yl]carbamate (CID 57302994) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[2-(phenylmethoxyamino)-1-pyridin-3-ylcyclohex-2-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[2-(phenylmethoxyamino)-1-pyridin-3-ylcyclohex-2-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[2-(phenylmethoxyamino)-1-pyridin-3-ylcyclohex-2-en-1-yl]carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C1(c2cccnc2)CCCC=C1NOCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[2-(phenylmethoxyamino)-1-pyridin-3-ylcyclohex-2-en-1-yl]carbamate?
The InChIKey is BLUFMDIIOSKRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-26(2,3)36-24(33)30-32(25(34)37-27(4,5)6)28(22-15-12-18-29-19-22)17-11-10-16-23(28)31-35-20-21-13-8-7-9-14-21/h7-9,12-16,18-19,31H,10-11,17,20H2,1-6H3,(H,30,33).
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[2-(phenylmethoxyamino)-1-pyridin-3-ylcyclohex-2-en-1-yl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[2-(phenylmethoxyamino)-1-pyridin-3-ylcyclohex-2-en-1-yl]carbamate has a molecular weight of 510.64 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[2-(phenylmethoxyamino)-1-pyridin-3-ylcyclohex-2-en-1-yl]carbamate is sourced from PubChem (CID 57302994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).