cyclopentylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate

C22H31FN2O2 — CID 137422570

IUPACcyclopentylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
SMILESO=C(OCC1CCCC1)N1CCC(F)(CN[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C22H31FN2O2/c23-22(16-24-20-14-19(20)18-8-2-1-3-9-18)10-12-25(13-11-22)21(26)27-15-17-6-4-5-7-17/h1-3,8-9,17,19-20,24H,4-7,10-16H2/t19-,20+/m0/s1
InChIKeyPKDLSEBVMNODFN-VQTJNVASSA-N
MW374.50 g/mol
LogP4.26
Rot. Bonds6

About cyclopentylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate

cyclopentylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 137422570) has the molecular formula C22H31FN2O2 and a molecular weight of 374.50 g/mol. Its IUPAC name is cyclopentylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namecyclopentylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
PubChem CID137422570
Molecular FormulaC22H31FN2O2
Molecular Weight374.50 g/mol
Exact Mass374.24
IUPAC Namecyclopentylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
SMILESO=C(OCC1CCCC1)N1CCC(F)(CN[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C22H31FN2O2/c23-22(16-24-20-14-19(20)18-8-2-1-3-9-18)10-12-25(13-11-22)21(26)27-15-17-6-4-5-7-17/h1-3,8-9,17,19-20,24H,4-7,10-16H2/t19-,20+/m0/s1
InChIKeyPKDLSEBVMNODFN-VQTJNVASSA-N
XLogP4.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze cyclopentylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

piperidin-4-ylmethyl 4-fluoranyl-4-[[[(1~{R},2~{S})-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 130453587
(1-Benzylpiperidin-4-yl)methyl 4-fluoro-4-(((trans-2-phenyl-cyclopropyl)amino)methyl) piperidine-1-carboxylate
CID 130453424
(1-Methylpiperidin-4-yl)methyl 4-fluoro-4-(((trans-2-phenylcyclo-propyl)amino)methyl)piperidine-1-carboxylate
CID 130453447
Azetidin-3-ylmethyl 4-fluoro-4-(((trans-2-phenylcyclo-propyl)amino)methyl)piperidine-1-carboxylate
CID 130453452
(1-(Cyclopropylmethyl)piperidin-4-yl)methyl 4-fluoro-4-(((trans-2-phenylcyclo-propyl)amino)methyl)piperidine-1-carboxylate
CID 130453453
Piperidin-4-yl 4-fluoro-4-(((trans-2-phenylcyclo-propyl)amino)methyl)piperidine-1-carboxylate
CID 130453454
Methyl 3-(4-fluoro-4-(((trans-2-phenylcyclo-propyl)amino)methyl)piperidin-1-yl)-propionate
CID 130453520
Benzyl 4-fluoro-4-((trans-2-phenylcyclo-propyl)amino)methyl)piperidine-1-carboxylate
CID 130453527
Piperidin-4-ylmethyl 4-fluoro-4-((((1S,2R)-2-phenyl-cyclopropyl)amino)methyl) piperidine-1-carboxylate
CID 130453557
Piperidin-4-ylmethyl-4-fluoro-4-(((trans-2-phenylcyclopropyl)amino) methyl)piperidine-1-carboxylate
CID 130453590
cyclopentyl (S)-2-benzyl-4-cyclopropyl-1-piperazinecarboxylate
CID 97040922
rac-tert-butyl (3R,4S)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 39872120

Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of cyclopentylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate (CID 137422570) is cyclopentylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for cyclopentylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for cyclopentylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate is O=C(OCC1CCCC1)N1CCC(F)(CN[C@@H]2C[C@H]2c2ccccc2)CC1.
What is the InChIKey of cyclopentylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is PKDLSEBVMNODFN-VQTJNVASSA-N. The full InChI is InChI=1S/C22H31FN2O2/c23-22(16-24-20-14-19(20)18-8-2-1-3-9-18)10-12-25(13-11-22)21(26)27-15-17-6-4-5-7-17/h1-3,8-9,17,19-20,24H,4-7,10-16H2/t19-,20+/m0/s1.
What are the key properties of cyclopentylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate?
cyclopentylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 374.50 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 137422570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).