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

C24H32FN3O4 — CID 110155556

IUPACtert-butyl N-[(1R,2S,3R,4R)-4-(4-fluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate
SMILESCN(CCc1ccccn1)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)cc2)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H32FN3O4/c1-24(2,3)32-23(30)27-19-15-20(31-18-10-8-16(25)9-11-18)22(29)21(19)28(4)14-12-17-7-5-6-13-26-17/h5-11,13,19-22,29H,12,14-15H2,1-4H3,(H,27,30)/t19-,20-,21+,22+/m1/s1
InChIKeyWMNIDWJORZADAA-CZYKHXBRSA-N
MW445.54 g/mol
LogP3.17
Rot. Bonds7

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

tert-butyl N-[(1R,2S,3R,4R)-4-(4-fluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate (PubChem CID 110155556) has the molecular formula C24H32FN3O4 and a molecular weight of 445.54 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,3R,4R)-4-(4-fluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,3R,4R)-4-(4-fluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate
PubChem CID110155556
Molecular FormulaC24H32FN3O4
Molecular Weight445.54 g/mol
Exact Mass445.24
IUPAC Nametert-butyl N-[(1R,2S,3R,4R)-4-(4-fluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate
SMILESCN(CCc1ccccn1)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)cc2)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H32FN3O4/c1-24(2,3)32-23(30)27-19-15-20(31-18-10-8-16(25)9-11-18)22(29)21(19)28(4)14-12-17-7-5-6-13-26-17/h5-11,13,19-22,29H,12,14-15H2,1-4H3,(H,27,30)/t19-,20-,21+,22+/m1/s1
InChIKeyWMNIDWJORZADAA-CZYKHXBRSA-N
XLogP3.17
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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)-4-(3-chloro-4-fluorophenoxy)-3-hydroxy-2-[methyl(2-phenylethyl)amino]cyclopentyl]carbamate
CID 129453726
tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclopentyl]carbamate
CID 110155547
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]-4-phenoxycyclopentyl]acetamide
CID 110164076
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-[(2R,5S)-2-(2,5-difluorophenyl)-5-iodo-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate
CID 143767052
tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate
CID 70277684
tert-butyl N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl-[(2-methylphenyl)methyl]amino]-4-phenoxycyclohexyl]carbamate
CID 110158591
tert-butyl N-[(1R,2S,3R,4R)-2-[(4-chlorophenyl)methyl-methylamino]-3-hydroxy-4-phenoxycyclohexyl]carbamate
CID 129458260
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-[(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)-4-(4-fluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S,3R,4R)-4-(4-fluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate (CID 110155556) is tert-butyl N-[(1R,2S,3R,4R)-4-(4-fluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,3R,4R)-4-(4-fluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,3R,4R)-4-(4-fluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate is CN(CCc1ccccn1)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)cc2)C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R,2S,3R,4R)-4-(4-fluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate?
The InChIKey is WMNIDWJORZADAA-CZYKHXBRSA-N. The full InChI is InChI=1S/C24H32FN3O4/c1-24(2,3)32-23(30)27-19-15-20(31-18-10-8-16(25)9-11-18)22(29)21(19)28(4)14-12-17-7-5-6-13-26-17/h5-11,13,19-22,29H,12,14-15H2,1-4H3,(H,27,30)/t19-,20-,21+,22+/m1/s1.
What are the key properties of tert-butyl N-[(1R,2S,3R,4R)-4-(4-fluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate?
tert-butyl N-[(1R,2S,3R,4R)-4-(4-fluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate has a molecular weight of 445.54 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,3R,4R)-4-(4-fluorophenoxy)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]cyclopentyl]carbamate is sourced from PubChem (CID 110155556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).