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

C25H34N2O4 — CID 110155547

IUPACtert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclopentyl]carbamate
SMILESCc1ccccc1CN(C)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C25H34N2O4/c1-17-11-9-10-12-18(17)16-27(5)22-20(26-24(29)31-25(2,3)4)15-21(23(22)28)30-19-13-7-6-8-14-19/h6-14,20-23,28H,15-16H2,1-5H3,(H,26,29)/t20-,21-,22+,23+/m1/s1
InChIKeyHMJGJDMJXCTTBD-LUKWVAJMSA-N
MW426.56 g/mol
LogP3.90
Rot. Bonds6

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

tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclopentyl]carbamate (PubChem CID 110155547) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclopentyl]carbamate
PubChem CID110155547
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Nametert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclopentyl]carbamate
SMILESCc1ccccc1CN(C)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C25H34N2O4/c1-17-11-9-10-12-18(17)16-27(5)22-20(26-24(29)31-25(2,3)4)15-21(23(22)28)30-19-13-7-6-8-14-19/h6-14,20-23,28H,15-16H2,1-5H3,(H,26,29)/t20-,21-,22+,23+/m1/s1
InChIKeyHMJGJDMJXCTTBD-LUKWVAJMSA-N
XLogP3.90
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.90
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-phenoxycyclopentyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclohexyl]carbamate
CID 110158591
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-[(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-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 N-[(1R,2S,3R,4R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxy-2-[methyl(2-phenylethyl)amino]cyclopentyl]carbamate
CID 129453726
tert-butyl N-[(1R,2S,3R,4R)-4-(2,4-difluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate
CID 110158583
N-[(1R,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-phenoxycyclopentyl]-4-methoxybenzamide
CID 110158004
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
2-amino-N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]cyclopentyl]acetamide
CID 110155534
tert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate
CID 101043563

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-phenoxycyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclopentyl]carbamate (CID 110155547) is tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclopentyl]carbamate is Cc1ccccc1CN(C)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2)C[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-phenoxycyclopentyl]carbamate?
The InChIKey is HMJGJDMJXCTTBD-LUKWVAJMSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-17-11-9-10-12-18(17)16-27(5)22-20(26-24(29)31-25(2,3)4)15-21(23(22)28)30-19-13-7-6-8-14-19/h6-14,20-23,28H,15-16H2,1-5H3,(H,26,29)/t20-,21-,22+,23+/m1/s1.
What are the key properties of tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclopentyl]carbamate?
tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclopentyl]carbamate has a molecular weight of 426.56 g/mol, XLogP of 3.90, 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-phenoxycyclopentyl]carbamate is sourced from PubChem (CID 110155547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).