tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclohexyl]carbamate

C26H36N2O4 — CID 110158591

IUPACtert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclohexyl]carbamate
SMILESCc1ccccc1CN(C)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2)CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C26H36N2O4/c1-18-11-9-10-12-19(18)17-28(5)23-21(27-25(30)32-26(2,3)4)15-16-22(24(23)29)31-20-13-7-6-8-14-20/h6-14,21-24,29H,15-17H2,1-5H3,(H,27,30)/t21-,22-,23+,24+/m1/s1
InChIKeyGFEMXJOYWPRICP-LWSSLDFYSA-N
MW440.58 g/mol
LogP4.29
Rot. Bonds6

About tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclohexyl]carbamate

tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclohexyl]carbamate (PubChem CID 110158591) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclohexyl]carbamate
PubChem CID110158591
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Nametert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclohexyl]carbamate
SMILESCc1ccccc1CN(C)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2)CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C26H36N2O4/c1-18-11-9-10-12-19(18)17-28(5)23-21(27-25(30)32-26(2,3)4)15-16-22(24(23)29)31-20-13-7-6-8-14-20/h6-14,21-24,29H,15-17H2,1-5H3,(H,27,30)/t21-,22-,23+,24+/m1/s1
InChIKeyGFEMXJOYWPRICP-LWSSLDFYSA-N
XLogP4.29
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclopentyl]carbamate
CID 110155547
tert-butyl N-[(1R,2S,3R,4R)-2-[(4-chlorophenyl)methyl-methylamino]-3-hydroxy-4-phenoxycyclohexyl]carbamate
CID 129458260
tert-butyl N-[(1S,2R,3S,4S)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]carbamate
CID 110146233
tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-(methylamino)-4-phenoxycyclopentyl]carbamate
CID 110152916
tert-butyl N-[(1S,2R,3S,4S)-3-hydroxy-4-phenoxy-2-pyrrolidin-1-ylcyclopentyl]carbamate
CID 110157706
tert-butyl N-[(1R,2S,3R,4R)-4-(4-fluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate
CID 110155556
tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate
CID 59891400
tert-butyl N-[(1R,2S,3R,4R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxy-2-[methyl(2-phenylethyl)amino]cyclopentyl]carbamate
CID 129453726
tert-butyl N-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]carbamate
CID 146234658
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1R,2R,3R)-2-hydroxy-3-phenoxycycloheptyl]acetamide
CID 110126070
tert-butyl N-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994004

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclohexyl]carbamate (CID 110158591) is tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclohexyl]carbamate is Cc1ccccc1CN(C)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2)CC[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclohexyl]carbamate?
The InChIKey is GFEMXJOYWPRICP-LWSSLDFYSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-18-11-9-10-12-19(18)17-28(5)23-21(27-25(30)32-26(2,3)4)15-16-22(24(23)29)31-20-13-7-6-8-14-20/h6-14,21-24,29H,15-17H2,1-5H3,(H,27,30)/t21-,22-,23+,24+/m1/s1.
What are the key properties of tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclohexyl]carbamate?
tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclohexyl]carbamate has a molecular weight of 440.58 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclohexyl]carbamate is sourced from PubChem (CID 110158591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).