tert-butyl N-[(1R,2S,3R,4R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxy-2-[methyl(2-phenylethyl)amino]cyclopentyl]carbamate

C25H32ClFN2O4 — CID 129453726

IUPACtert-butyl N-[(1R,2S,3R,4R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxy-2-[methyl(2-phenylethyl)amino]cyclopentyl]carbamate
SMILESCN(CCc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)c(Cl)c2)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C25H32ClFN2O4/c1-25(2,3)33-24(31)28-20-15-21(32-17-10-11-19(27)18(26)14-17)23(30)22(20)29(4)13-12-16-8-6-5-7-9-16/h5-11,14,20-23,30H,12-13,15H2,1-4H3,(H,28,31)/t20-,21-,22+,23+/m1/s1
InChIKeyBOJTWJFKSLJONX-LUKWVAJMSA-N
MW478.99 g/mol
LogP4.43
Rot. Bonds7

About tert-butyl N-[(1R,2S,3R,4R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxy-2-[methyl(2-phenylethyl)amino]cyclopentyl]carbamate

tert-butyl N-[(1R,2S,3R,4R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxy-2-[methyl(2-phenylethyl)amino]cyclopentyl]carbamate (PubChem CID 129453726) has the molecular formula C25H32ClFN2O4 and a molecular weight of 478.99 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,3R,4R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxy-2-[methyl(2-phenylethyl)amino]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,3R,4R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxy-2-[methyl(2-phenylethyl)amino]cyclopentyl]carbamate
PubChem CID129453726
Molecular FormulaC25H32ClFN2O4
Molecular Weight478.99 g/mol
Exact Mass478.20
IUPAC Nametert-butyl N-[(1R,2S,3R,4R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxy-2-[methyl(2-phenylethyl)amino]cyclopentyl]carbamate
SMILESCN(CCc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)c(Cl)c2)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C25H32ClFN2O4/c1-25(2,3)33-24(31)28-20-15-21(32-17-10-11-19(27)18(26)14-17)23(30)22(20)29(4)13-12-16-8-6-5-7-9-16/h5-11,14,20-23,30H,12-13,15H2,1-4H3,(H,28,31)/t20-,21-,22+,23+/m1/s1
InChIKeyBOJTWJFKSLJONX-LUKWVAJMSA-N
XLogP4.43
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.99
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(2,4-difluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate
CID 110158583
tert-butyl N-[(1R,2S,3R,4R)-2-[(4-chlorophenyl)methyl-methylamino]-3-hydroxy-4-phenoxycyclohexyl]carbamate
CID 129458260
tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclopentyl]carbamate
CID 110155547
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)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate
CID 101043563
tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclohexyl]carbamate
CID 110158591
tert-butyl N-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]carbamate
CID 178006436
tert-butyl N-[(1S,2R,3S,4S)-3-hydroxy-4-phenoxy-2-pyrrolidin-1-ylcyclopentyl]carbamate
CID 110157706
N-[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[2-hydroxyethyl(methyl)amino]cyclopentyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 110157926
tert-butyl N-[(2R)-1-benzyl-2-(2,5-difluorophenyl)-6-oxopiperidin-3-yl]carbamate
CID 70276657

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S,3R,4R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxy-2-[methyl(2-phenylethyl)amino]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S,3R,4R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxy-2-[methyl(2-phenylethyl)amino]cyclopentyl]carbamate (CID 129453726) is tert-butyl N-[(1R,2S,3R,4R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxy-2-[methyl(2-phenylethyl)amino]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,3R,4R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxy-2-[methyl(2-phenylethyl)amino]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,3R,4R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxy-2-[methyl(2-phenylethyl)amino]cyclopentyl]carbamate is CN(CCc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)c(Cl)c2)C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R,2S,3R,4R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxy-2-[methyl(2-phenylethyl)amino]cyclopentyl]carbamate?
The InChIKey is BOJTWJFKSLJONX-LUKWVAJMSA-N. The full InChI is InChI=1S/C25H32ClFN2O4/c1-25(2,3)33-24(31)28-20-15-21(32-17-10-11-19(27)18(26)14-17)23(30)22(20)29(4)13-12-16-8-6-5-7-9-16/h5-11,14,20-23,30H,12-13,15H2,1-4H3,(H,28,31)/t20-,21-,22+,23+/m1/s1.
What are the key properties of tert-butyl N-[(1R,2S,3R,4R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxy-2-[methyl(2-phenylethyl)amino]cyclopentyl]carbamate?
tert-butyl N-[(1R,2S,3R,4R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxy-2-[methyl(2-phenylethyl)amino]cyclopentyl]carbamate has a molecular weight of 478.99 g/mol, XLogP of 4.43, 7 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)-4-(3-chloro-4-fluorophenoxy)-3-hydroxy-2-[methyl(2-phenylethyl)amino]cyclopentyl]carbamate is sourced from PubChem (CID 129453726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).