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

C19H23F3N2O3 — CID 140830913

IUPACmethyl 1-[[[(1S,2R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CN(C(=O)C(F)(F)F)[C@H]2C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C19H23F3N2O3/c1-27-17(25)14-7-9-23(10-8-14)12-24(18(26)19(20,21)22)16-11-15(16)13-5-3-2-4-6-13/h2-6,14-16H,7-12H2,1H3/t15-,16+/m1/s1
InChIKeyNGUWVZHBCWUXNQ-CVEARBPZSA-N
MW384.40 g/mol
LogP2.78
Rot. Bonds5

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

methyl 1-[[[(1S,2R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate (PubChem CID 140830913) has the molecular formula C19H23F3N2O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is methyl 1-[[[(1S,2R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[[(1S,2R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate
PubChem CID140830913
Molecular FormulaC19H23F3N2O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC Namemethyl 1-[[[(1S,2R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CN(C(=O)C(F)(F)F)[C@H]2C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C19H23F3N2O3/c1-27-17(25)14-7-9-23(10-8-14)12-24(18(26)19(20,21)22)16-11-15(16)13-5-3-2-4-6-13/h2-6,14-16H,7-12H2,1H3/t15-,16+/m1/s1
InChIKeyNGUWVZHBCWUXNQ-CVEARBPZSA-N
XLogP2.78
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

2,2,2-trifluoro-N-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 172759348
2,2,2-trifluoro-N-[2-(1-methylpiperidin-4-yl)ethyl]-N-(2-phenylcyclopropyl)acetamide
CID 88962081
N-[(1-benzylpiperidin-4-yl)methyl]-2,2,2-trifluoro-N-[2-(4-iodophenyl)cyclopropyl]acetamide
CID 88962063
methyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
CID 118290821
methyl 3-[4-[(3-bromophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate
CID 118302876
2,2,2-trifluoro-N-[(4-methylpiperidin-4-yl)methyl]-N-[(1R)-2-phenylcyclopropyl]acetamide
CID 118297906
methyl 1-(4-phenylbutyl)piperidine-4-carboxylate
CID 114334475
N-(azetidin-3-ylmethyl)-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;2,2,2-trifluoroacetic acid
CID 131743401
N-[(4-amino-1-fluorocyclohexyl)methyl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 137422504
2,2,2-trifluoro-N-[[4-(methoxymethyl)-1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 118290237
N-[(4-amino-1-fluorocyclohexyl)methyl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide;hydrochloride
CID 155277847
tert-butyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylate
CID 118290883

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[[(1S,2R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[[(1S,2R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate (CID 140830913) is methyl 1-[[[(1S,2R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[[(1S,2R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[[(1S,2R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate is COC(=O)C1CCN(CN(C(=O)C(F)(F)F)[C@H]2C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of methyl 1-[[[(1S,2R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate?
The InChIKey is NGUWVZHBCWUXNQ-CVEARBPZSA-N. The full InChI is InChI=1S/C19H23F3N2O3/c1-27-17(25)14-7-9-23(10-8-14)12-24(18(26)19(20,21)22)16-11-15(16)13-5-3-2-4-6-13/h2-6,14-16H,7-12H2,1H3/t15-,16+/m1/s1.
What are the key properties of methyl 1-[[[(1S,2R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate?
methyl 1-[[[(1S,2R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate has a molecular weight of 384.40 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[[(1S,2R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 140830913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).