tert-butyl N-[(1S,3S)-3-[(4-tert-butylbenzoyl)amino]cyclohexyl]carbamate

C22H34N2O3 — CID 124675025

IUPACtert-butyl N-[(1S,3S)-3-[(4-tert-butylbenzoyl)amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C22H34N2O3/c1-21(2,3)16-12-10-15(11-13-16)19(25)23-17-8-7-9-18(14-17)24-20(26)27-22(4,5)6/h10-13,17-18H,7-9,14H2,1-6H3,(H,23,25)(H,24,26)/t17-,18-/m0/s1
InChIKeyPBJSLNLAQJNGRW-ROUUACIJSA-N
MW374.53 g/mol
LogP4.55
Rot. Bonds3

About tert-butyl N-[(1S,3S)-3-[(4-tert-butylbenzoyl)amino]cyclohexyl]carbamate

tert-butyl N-[(1S,3S)-3-[(4-tert-butylbenzoyl)amino]cyclohexyl]carbamate (PubChem CID 124675025) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is tert-butyl N-[(1S,3S)-3-[(4-tert-butylbenzoyl)amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3S)-3-[(4-tert-butylbenzoyl)amino]cyclohexyl]carbamate
PubChem CID124675025
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Nametert-butyl N-[(1S,3S)-3-[(4-tert-butylbenzoyl)amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C22H34N2O3/c1-21(2,3)16-12-10-15(11-13-16)19(25)23-17-8-7-9-18(14-17)24-20(26)27-22(4,5)6/h10-13,17-18H,7-9,14H2,1-6H3,(H,23,25)(H,24,26)/t17-,18-/m0/s1
InChIKeyPBJSLNLAQJNGRW-ROUUACIJSA-N
XLogP4.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1S,3S)-3-[(4-tert-butylbenzoyl)amino]cyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[3-(cyclobutylamino)cyclopentyl]carbamate
CID 79461260
tert-butyl N-[(1S)-3-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]cyclohexyl]carbamate
CID 143913711
tert-butyl N-[(1S,3S)-3-(2-methylpropanoylamino)cyclohexyl]carbamate
CID 99581442
tert-butyl N-[[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]carbamate
CID 118227156
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-[(1R,3S)-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]cyclohexyl]carbamate
CID 129446084
tert-butyl N-[(1S,3R)-3-(ethylamino)cyclohexyl]carbamate
CID 72544342
tert-butyl N-[3-[[4-(methylcarbamoyl)phenyl]methylamino]cyclopentyl]carbamate
CID 113247798
tert-butyl N-[(1R)-3-aminocyclohexyl]carbamate
CID 148734897
tert-butyl N-[3-(4-ethylanilino)cyclohexyl]carbamate
CID 103720022

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3S)-3-[(4-tert-butylbenzoyl)amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3S)-3-[(4-tert-butylbenzoyl)amino]cyclohexyl]carbamate (CID 124675025) is tert-butyl N-[(1S,3S)-3-[(4-tert-butylbenzoyl)amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3S)-3-[(4-tert-butylbenzoyl)amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3S)-3-[(4-tert-butylbenzoyl)amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of tert-butyl N-[(1S,3S)-3-[(4-tert-butylbenzoyl)amino]cyclohexyl]carbamate?
The InChIKey is PBJSLNLAQJNGRW-ROUUACIJSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-21(2,3)16-12-10-15(11-13-16)19(25)23-17-8-7-9-18(14-17)24-20(26)27-22(4,5)6/h10-13,17-18H,7-9,14H2,1-6H3,(H,23,25)(H,24,26)/t17-,18-/m0/s1.
What are the key properties of tert-butyl N-[(1S,3S)-3-[(4-tert-butylbenzoyl)amino]cyclohexyl]carbamate?
tert-butyl N-[(1S,3S)-3-[(4-tert-butylbenzoyl)amino]cyclohexyl]carbamate has a molecular weight of 374.53 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3S)-3-[(4-tert-butylbenzoyl)amino]cyclohexyl]carbamate is sourced from PubChem (CID 124675025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).