tert-butyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-piperidin-4-ylethyl]cyclopentyl]carbamate

C26H40FN3O2 — CID 139550622

IUPACtert-butyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-piperidin-4-ylethyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCNCC1
InChIInChI=1S/C26H40FN3O2/c1-25(2,3)32-24(31)29-23-10-5-9-22(23)26(18-30-15-6-16-30,19-11-13-28-14-12-19)20-7-4-8-21(27)17-20/h4,7-8,17,19,22-23,28H,5-6,9-16,18H2,1-3H3,(H,29,31)/t22-,23-,26-/m0/s1
InChIKeyIKLCPXDMDORSAG-FXSPECFOSA-N
MW445.62 g/mol
LogP4.46
Rot. Bonds6

About tert-butyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-piperidin-4-ylethyl]cyclopentyl]carbamate

tert-butyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-piperidin-4-ylethyl]cyclopentyl]carbamate (PubChem CID 139550622) has the molecular formula C26H40FN3O2 and a molecular weight of 445.62 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-piperidin-4-ylethyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-piperidin-4-ylethyl]cyclopentyl]carbamate
PubChem CID139550622
Molecular FormulaC26H40FN3O2
Molecular Weight445.62 g/mol
Exact Mass445.31
IUPAC Nametert-butyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-piperidin-4-ylethyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCNCC1
InChIInChI=1S/C26H40FN3O2/c1-25(2,3)32-24(31)29-23-10-5-9-22(23)26(18-30-15-6-16-30,19-11-13-28-14-12-19)20-7-4-8-21(27)17-20/h4,7-8,17,19,22-23,28H,5-6,9-16,18H2,1-3H3,(H,29,31)/t22-,23-,26-/m0/s1
InChIKeyIKLCPXDMDORSAG-FXSPECFOSA-N
XLogP4.46
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.62
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[[4-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]-3-methoxyazetidine-1-carboxylate
CID 166842684
methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[(3S)-3-(4-cyanoanilino)cyclopentyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 146511505
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[1-(4-cyclopropylsulfonylphenyl)piperidin-4-yl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 162481564
methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(methylcarbamoyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
CID 146511613
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-(4-cyano-2-methoxyphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 166842845
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-(methoxymethyl)-1-[4-(oxetan-3-ylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
CID 162481568
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 166842880
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(tert-butylcarbamoyl)phenyl]sulfonylphenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 166842778
methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[3-[(dimethylamino)methyl]-2-fluoro-4-methylsulfonylphenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 146511469
methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[4-(methylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 146511499
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[2-fluoro-4-[4-(methylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 166842776
methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(dimethylcarbamoyl)phenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 146511468

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-piperidin-4-ylethyl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-piperidin-4-ylethyl]cyclopentyl]carbamate (CID 139550622) is tert-butyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-piperidin-4-ylethyl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-piperidin-4-ylethyl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-piperidin-4-ylethyl]cyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCNCC1.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-piperidin-4-ylethyl]cyclopentyl]carbamate?
The InChIKey is IKLCPXDMDORSAG-FXSPECFOSA-N. The full InChI is InChI=1S/C26H40FN3O2/c1-25(2,3)32-24(31)29-23-10-5-9-22(23)26(18-30-15-6-16-30,19-11-13-28-14-12-19)20-7-4-8-21(27)17-20/h4,7-8,17,19,22-23,28H,5-6,9-16,18H2,1-3H3,(H,29,31)/t22-,23-,26-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-piperidin-4-ylethyl]cyclopentyl]carbamate?
tert-butyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-piperidin-4-ylethyl]cyclopentyl]carbamate has a molecular weight of 445.62 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-piperidin-4-ylethyl]cyclopentyl]carbamate is sourced from PubChem (CID 139550622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).