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

C19H30N2O3 — CID 126613815

IUPACtert-butyl N-[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]carbamate
SMILESC[C@H](N[C@H]1CC[C@H](NC(=O)OC(C)(C)C)C[C@@H]1O)c1ccccc1
InChIInChI=1S/C19H30N2O3/c1-13(14-8-6-5-7-9-14)20-16-11-10-15(12-17(16)22)21-18(23)24-19(2,3)4/h5-9,13,15-17,20,22H,10-12H2,1-4H3,(H,21,23)/t13-,15-,16-,17-/m0/s1
InChIKeyAGQFBROQCPUETO-HJWJTTGWSA-N
MW334.46 g/mol
LogP3.14
Rot. Bonds4

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

tert-butyl N-[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]carbamate (PubChem CID 126613815) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl N-[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]carbamate
PubChem CID126613815
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Nametert-butyl N-[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]carbamate
SMILESC[C@H](N[C@H]1CC[C@H](NC(=O)OC(C)(C)C)C[C@@H]1O)c1ccccc1
InChIInChI=1S/C19H30N2O3/c1-13(14-8-6-5-7-9-14)20-16-11-10-15(12-17(16)22)21-18(23)24-19(2,3)4/h5-9,13,15-17,20,22H,10-12H2,1-4H3,(H,21,23)/t13-,15-,16-,17-/m0/s1
InChIKeyAGQFBROQCPUETO-HJWJTTGWSA-N
XLogP3.14
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl N-[3-(1-phenylpropylamino)cyclopentyl]carbamate
CID 103719879
tert-butyl N-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]cyclopentyl]carbamate
CID 107862557
tert-butyl N-[3-[[(1S)-1-(4-methylphenyl)ethyl]amino]cyclohexyl]carbamate
CID 113263051
benzyl N-[2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 68765592
tert-butyl N-[3-[[(1R)-1-(4-methylphenyl)ethyl]amino]cyclobutyl]carbamate
CID 103790111
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid
CID 118136318
tert-butyl N-[(1R,4S)-3-hydroxy-4-methylcyclohexyl]carbamate
CID 118263188
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[(1R,3R)-3-hydroxy-4-methylcyclohexyl]carbamate
CID 118263190
tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
tert-butyl N-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]cyclobutyl]carbamate
CID 107862559
tert-butyl N-[3-[[(1R)-1-(3-bromophenyl)ethyl]amino]cyclobutyl]carbamate
CID 103791631

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]carbamate (CID 126613815) is tert-butyl N-[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]carbamate is C[C@H](N[C@H]1CC[C@H](NC(=O)OC(C)(C)C)C[C@@H]1O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]carbamate?
The InChIKey is AGQFBROQCPUETO-HJWJTTGWSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-13(14-8-6-5-7-9-14)20-16-11-10-15(12-17(16)22)21-18(23)24-19(2,3)4/h5-9,13,15-17,20,22H,10-12H2,1-4H3,(H,21,23)/t13-,15-,16-,17-/m0/s1.
What are the key properties of tert-butyl N-[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]carbamate has a molecular weight of 334.46 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 126613815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).