methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-piperidin-4-ylmethyl]cyclopentyl]carbamate

C20H26FN3O2 — CID 134961222

IUPACmethyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-piperidin-4-ylmethyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1cccc(F)c1)C1CCNCC1
InChIInChI=1S/C20H26FN3O2/c1-26-19(25)24-18-7-3-6-17(18)20(13-22,14-8-10-23-11-9-14)15-4-2-5-16(21)12-15/h2,4-5,12,14,17-18,23H,3,6-11H2,1H3,(H,24,25)/t17-,18-,20-/m0/s1
InChIKeyNCPKNBUBCGMISJ-BJLQDIEVSA-N
MW359.45 g/mol
LogP3.11
Rot. Bonds4

About methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-piperidin-4-ylmethyl]cyclopentyl]carbamate

methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-piperidin-4-ylmethyl]cyclopentyl]carbamate (PubChem CID 134961222) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-piperidin-4-ylmethyl]cyclopentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-piperidin-4-ylmethyl]cyclopentyl]carbamate
PubChem CID134961222
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Namemethyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-piperidin-4-ylmethyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1cccc(F)c1)C1CCNCC1
InChIInChI=1S/C20H26FN3O2/c1-26-19(25)24-18-7-3-6-17(18)20(13-22,14-8-10-23-11-9-14)15-4-2-5-16(21)12-15/h2,4-5,12,14,17-18,23H,3,6-11H2,1H3,(H,24,25)/t17-,18-,20-/m0/s1
InChIKeyNCPKNBUBCGMISJ-BJLQDIEVSA-N
XLogP3.11
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-piperidin-4-ylmethyl]cyclopentyl]carbamate with MolForge

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Related Compounds

US10300051, Example 2
CID 118290275
US10899738, Cpd. No 404
CID 132104093
tert-Butyl ((4-(2-fluorophenyl)piperidin-4-yl)methyl)carbamate
CID 86276729
tert-Butyl ((1S,2R)-2-((S)-(1-benzylpiperidin-4-yl)(cyano)(3-fluorophenyl)methyl)cyclopentyl)carbamate
CID 134961225
tert-butyl N-[(1S,2R)-2-[(R)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate
CID 134961808
methyl N-[(1S,2R)-2-[(S)-(1-benzylpiperidin-4-yl)-cyano-(3-fluorophenyl)methyl]cyclopentyl]carbamate
CID 134961811
tert-Butyl ((4-(4-fluorophenyl)piperidin-4-yl)methyl)carbamate
CID 86276703
3-cyano-N-[3-(4-fluorophenyl)cyclopentyl]-3-methylbutanamide
CID 121546456
Methyl 4-[[1-(3-methylphenyl)cyclopentyl]methylamino]piperidine-1-carboxylate
CID 121568681
tert-butyl N-[3-[4-cyano-4-(4-fluorophenyl)piperidin-1-yl]propyl]carbamate
CID 18326609
tert-butyl N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]carbamate
CID 18326611
(3-(4-Cyano-4-(2,4-difluorophenyl)piperidin-1-yl)propyl)carbamic acid tert-butyl ester
CID 18353383

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-piperidin-4-ylmethyl]cyclopentyl]carbamate?
The IUPAC name of methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-piperidin-4-ylmethyl]cyclopentyl]carbamate (CID 134961222) is methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-piperidin-4-ylmethyl]cyclopentyl]carbamate.
What is the SMILES notation for methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-piperidin-4-ylmethyl]cyclopentyl]carbamate?
The canonical SMILES for methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-piperidin-4-ylmethyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1cccc(F)c1)C1CCNCC1.
What is the InChIKey of methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-piperidin-4-ylmethyl]cyclopentyl]carbamate?
The InChIKey is NCPKNBUBCGMISJ-BJLQDIEVSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-26-19(25)24-18-7-3-6-17(18)20(13-22,14-8-10-23-11-9-14)15-4-2-5-16(21)12-15/h2,4-5,12,14,17-18,23H,3,6-11H2,1H3,(H,24,25)/t17-,18-,20-/m0/s1.
What are the key properties of methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-piperidin-4-ylmethyl]cyclopentyl]carbamate?
methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-piperidin-4-ylmethyl]cyclopentyl]carbamate has a molecular weight of 359.45 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-piperidin-4-ylmethyl]cyclopentyl]carbamate is sourced from PubChem (CID 134961222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).