ethyl (3R,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate

C19H25F3N2O4 — CID 132849491

IUPACethyl (3R,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(F)(F)F)C[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C19H25F3N2O4/c1-2-27-17(25)15-9-6-10-24(13-19(20,21)22)11-16(15)23-18(26)28-12-14-7-4-3-5-8-14/h3-5,7-8,15-16H,2,6,9-13H2,1H3,(H,23,26)/t15-,16+/m1/s1
InChIKeyPODMKKWNWQCFCZ-CVEARBPZSA-N
MW402.41 g/mol
LogP3.12
Rot. Bonds6

About ethyl (3R,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate

ethyl (3R,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate (PubChem CID 132849491) has the molecular formula C19H25F3N2O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is ethyl (3R,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate
PubChem CID132849491
Molecular FormulaC19H25F3N2O4
Molecular Weight402.41 g/mol
Exact Mass402.18
IUPAC Nameethyl (3R,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(F)(F)F)C[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C19H25F3N2O4/c1-2-27-17(25)15-9-6-10-24(13-19(20,21)22)11-16(15)23-18(26)28-12-14-7-4-3-5-8-14/h3-5,7-8,15-16H,2,6,9-13H2,1H3,(H,23,26)/t15-,16+/m1/s1
InChIKeyPODMKKWNWQCFCZ-CVEARBPZSA-N
XLogP3.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 10529707
((S)-4-{[(S)-1-((S)-2-Benzyloxycarbonylamino-3-methyl-butyryl)-pyrrolidine-2-carbonyl]-amino}-2,2-difluoro-5-methyl-3-oxo-hexyl)-carbamic acid butyl ester
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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate?
The IUPAC name of ethyl (3R,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate (CID 132849491) is ethyl (3R,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate?
The canonical SMILES for ethyl (3R,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate is CCOC(=O)[C@@H]1CCCN(CC(F)(F)F)C[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (3R,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate?
The InChIKey is PODMKKWNWQCFCZ-CVEARBPZSA-N. The full InChI is InChI=1S/C19H25F3N2O4/c1-2-27-17(25)15-9-6-10-24(13-19(20,21)22)11-16(15)23-18(26)28-12-14-7-4-3-5-8-14/h3-5,7-8,15-16H,2,6,9-13H2,1H3,(H,23,26)/t15-,16+/m1/s1.
What are the key properties of ethyl (3R,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate?
ethyl (3R,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate has a molecular weight of 402.41 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate is sourced from PubChem (CID 132849491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).