tert-butyl N-[(3-chlorophenyl)-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]methyl]carbamate

C26H29ClN2O4 — CID 71184441

IUPACtert-butyl N-[(3-chlorophenyl)-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cccc(Cl)c1)C1CCC(N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C26H29ClN2O4/c1-26(2,3)33-25(32)28-22(17-7-6-8-18(27)15-17)16-11-13-19(14-12-16)29-23(30)20-9-4-5-10-21(20)24(29)31/h4-10,15-16,19,22H,11-14H2,1-3H3,(H,28,32)
InChIKeyRTOINCIEAFPBKC-UHFFFAOYSA-N
MW468.98 g/mol
LogP5.76
Rot. Bonds4

About tert-butyl N-[(3-chlorophenyl)-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]methyl]carbamate

tert-butyl N-[(3-chlorophenyl)-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]methyl]carbamate (PubChem CID 71184441) has the molecular formula C26H29ClN2O4 and a molecular weight of 468.98 g/mol. Its IUPAC name is tert-butyl N-[(3-chlorophenyl)-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-chlorophenyl)-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]methyl]carbamate
PubChem CID71184441
Molecular FormulaC26H29ClN2O4
Molecular Weight468.98 g/mol
Exact Mass468.18
IUPAC Nametert-butyl N-[(3-chlorophenyl)-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cccc(Cl)c1)C1CCC(N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C26H29ClN2O4/c1-26(2,3)33-25(32)28-22(17-7-6-8-18(27)15-17)16-11-13-19(14-12-16)29-23(30)20-9-4-5-10-21(20)24(29)31/h4-10,15-16,19,22H,11-14H2,1-3H3,(H,28,32)
InChIKeyRTOINCIEAFPBKC-UHFFFAOYSA-N
XLogP5.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.98
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3-chlorophenyl)-[4-(2-oxoimidazolidin-1-yl)cyclohexyl]methyl]carbamate
CID 69039631
tert-butyl N-[(3-chlorophenyl)-[4-(1,4-dioxo-6,7-dihydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)cyclohexyl]methyl]carbamate
CID 69041166
tert-butyl N-[(3-chlorophenyl)-[4-(3-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methyl]carbamate
CID 69040011
tert-butyl N-[(3-chlorophenyl)-[4-(3-ethoxy-6-oxo-2,5-dihydropyrazin-1-yl)cyclohexyl]methyl]carbamate
CID 69039552
tert-butyl N-[(3-chlorophenyl)-[4-(3-morpholin-4-yl-6-oxopyridazin-1-yl)cyclohexyl]methyl]carbamate
CID 69088884
tert-butyl N-[(3-chlorophenyl)-[4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate
CID 71184366
tert-butyl N-[(2R)-2-(1,3-dioxoisoindol-2-yl)cyclohexyl]carbamate
CID 163830103
[(4-aminocyclohexyl)-(3-chlorophenyl)methyl]carbamic acid
CID 69089641
(2S,3S)-3-(3-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7176486
tert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate
CID 89490745
tert-butyl N-[3-amino-1-(3-chlorophenyl)propyl]carbamate
CID 146479429
tert-butyl N-[[(4-chlorophenyl)-cyclopropylmethyl]amino]carbamate
CID 107236987

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-chlorophenyl)-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-chlorophenyl)-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]methyl]carbamate (CID 71184441) is tert-butyl N-[(3-chlorophenyl)-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-chlorophenyl)-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-chlorophenyl)-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NC(c1cccc(Cl)c1)C1CCC(N2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of tert-butyl N-[(3-chlorophenyl)-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]methyl]carbamate?
The InChIKey is RTOINCIEAFPBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4/c1-26(2,3)33-25(32)28-22(17-7-6-8-18(27)15-17)16-11-13-19(14-12-16)29-23(30)20-9-4-5-10-21(20)24(29)31/h4-10,15-16,19,22H,11-14H2,1-3H3,(H,28,32).
What are the key properties of tert-butyl N-[(3-chlorophenyl)-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]methyl]carbamate?
tert-butyl N-[(3-chlorophenyl)-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]methyl]carbamate has a molecular weight of 468.98 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-chlorophenyl)-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 71184441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).