trans-[(2S)-1-[(3S)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] (1R,2R)-2-(2-fluorophenyl)cyclopropane-1-carboxylate

C19H23FN2O4 — CID 124735989

IUPACtrans-[(2S)-1-[(3S)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] (1R,2R)-2-(2-fluorophenyl)cyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1C[C@H]1c1ccccc1F)C(=O)N1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C19H23FN2O4/c1-11(18(24)22-8-4-5-12(10-22)17(21)23)26-19(25)15-9-14(15)13-6-2-3-7-16(13)20/h2-3,6-7,11-12,14-15H,4-5,8-10H2,1H3,(H2,21,23)/t11-,12-,14-,15+/m0/s1
InChIKeyOGLHNWDXWWZODV-NZBPQXDJSA-N
MW362.40 g/mol
LogP1.58
Rot. Bonds5

About trans-[(2S)-1-[(3S)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] (1R,2R)-2-(2-fluorophenyl)cyclopropane-1-carboxylate

trans-[(2S)-1-[(3S)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] (1R,2R)-2-(2-fluorophenyl)cyclopropane-1-carboxylate (PubChem CID 124735989) has the molecular formula C19H23FN2O4 and a molecular weight of 362.40 g/mol. Its IUPAC name is trans-[(2S)-1-[(3S)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] (1R,2R)-2-(2-fluorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(2S)-1-[(3S)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] (1R,2R)-2-(2-fluorophenyl)cyclopropane-1-carboxylate
PubChem CID124735989
Molecular FormulaC19H23FN2O4
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Nametrans-[(2S)-1-[(3S)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] (1R,2R)-2-(2-fluorophenyl)cyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1C[C@H]1c1ccccc1F)C(=O)N1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C19H23FN2O4/c1-11(18(24)22-8-4-5-12(10-22)17(21)23)26-19(25)15-9-14(15)13-6-2-3-7-16(13)20/h2-3,6-7,11-12,14-15H,4-5,8-10H2,1H3,(H2,21,23)/t11-,12-,14-,15+/m0/s1
InChIKeyOGLHNWDXWWZODV-NZBPQXDJSA-N
XLogP1.58
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(2S)-2-(4-fluorophenoxy)propanoyl]piperidine-3-carboxamide
CID 94164900
[(2R)-1-[(3S)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3,4-dimethylbenzoate
CID 99814130
[(2S)-1-[(3R)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3,4-dimethylbenzoate
CID 94968318
1-(2-sulfanylpropanoyl)piperidine-3-carboxamide
CID 107019311
(3R)-1-[(2R)-2-(3,5-dichlorophenoxy)propanoyl]piperidine-3-carboxamide
CID 95167870
(3S)-1-[(2R)-2-thiophen-2-ylpropanoyl]piperidine-3-carboxamide
CID 172908504
(3R)-1-[(2S)-2-(4-phenylpiperazin-1-yl)propanoyl]piperidine-3-carboxamide
CID 32735224
1-(2-chloropropanoyl)piperidine-3-carboxamide
CID 24691104
(3R)-1-(2-phenoxypropanoyl)piperidine-3-carboxylic acid
CID 81119430
(3R)-1-[(2S)-2-[[(1S)-2-methyl-1-phenylpropyl]amino]propanoyl]piperidine-3-carboxamide
CID 100835643
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-propanoylpiperidine-3-carboxylate
CID 55818084
(3R)-1-[(2S)-2-(3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperidine-3-carboxamide
CID 32715892

Frequently Asked Questions

What is the IUPAC name of trans-[(2S)-1-[(3S)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] (1R,2R)-2-(2-fluorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-[(2S)-1-[(3S)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] (1R,2R)-2-(2-fluorophenyl)cyclopropane-1-carboxylate (CID 124735989) is trans-[(2S)-1-[(3S)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] (1R,2R)-2-(2-fluorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(2S)-1-[(3S)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] (1R,2R)-2-(2-fluorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-[(2S)-1-[(3S)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] (1R,2R)-2-(2-fluorophenyl)cyclopropane-1-carboxylate is C[C@H](OC(=O)[C@@H]1C[C@H]1c1ccccc1F)C(=O)N1CCC[C@H](C(N)=O)C1.
What is the InChIKey of trans-[(2S)-1-[(3S)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] (1R,2R)-2-(2-fluorophenyl)cyclopropane-1-carboxylate?
The InChIKey is OGLHNWDXWWZODV-NZBPQXDJSA-N. The full InChI is InChI=1S/C19H23FN2O4/c1-11(18(24)22-8-4-5-12(10-22)17(21)23)26-19(25)15-9-14(15)13-6-2-3-7-16(13)20/h2-3,6-7,11-12,14-15H,4-5,8-10H2,1H3,(H2,21,23)/t11-,12-,14-,15+/m0/s1.
What are the key properties of trans-[(2S)-1-[(3S)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] (1R,2R)-2-(2-fluorophenyl)cyclopropane-1-carboxylate?
trans-[(2S)-1-[(3S)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] (1R,2R)-2-(2-fluorophenyl)cyclopropane-1-carboxylate has a molecular weight of 362.40 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(2S)-1-[(3S)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] (1R,2R)-2-(2-fluorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 124735989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).