ethyl (4R,5R)-5-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate

C19H25F3N2O4 — CID 132849502

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

About ethyl (4R,5R)-5-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate

ethyl (4R,5R)-5-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate (PubChem CID 132849502) has the molecular formula C19H25F3N2O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is ethyl (4R,5R)-5-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-5-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate
PubChem CID132849502
Molecular FormulaC19H25F3N2O4
Molecular Weight402.41 g/mol
Exact Mass402.18
IUPAC Nameethyl (4R,5R)-5-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate
SMILESCCOC(=O)[C@@H]1CCN(CC(F)(F)F)CC[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C19H25F3N2O4/c1-2-27-17(25)15-8-10-24(13-19(20,21)22)11-9-16(15)23-18(26)28-12-14-6-4-3-5-7-14/h3-7,15-16H,2,8-13H2,1H3,(H,23,26)/t15-,16-/m1/s1
InChIKeyMPPVEOMHQALESC-HZPDHXFCSA-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

ethyl 3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 69204218
cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 58259539
ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 164669953
ethyl (1R,2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 10245512
(3S,4R)-1-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 66775278
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate
CID 66714961
(3S,4R)-1-(2-hydroxyethyl)-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 67503446
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 76528970
ethyl (1S,2S)-2-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 164669959
cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 101218865
[(3S,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid
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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-5-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate?
The IUPAC name of ethyl (4R,5R)-5-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate (CID 132849502) is ethyl (4R,5R)-5-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-5-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate?
The canonical SMILES for ethyl (4R,5R)-5-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate is CCOC(=O)[C@@H]1CCN(CC(F)(F)F)CC[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (4R,5R)-5-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate?
The InChIKey is MPPVEOMHQALESC-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H25F3N2O4/c1-2-27-17(25)15-8-10-24(13-19(20,21)22)11-9-16(15)23-18(26)28-12-14-6-4-3-5-7-14/h3-7,15-16H,2,8-13H2,1H3,(H,23,26)/t15-,16-/m1/s1.
What are the key properties of ethyl (4R,5R)-5-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate?
ethyl (4R,5R)-5-(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 (4R,5R)-5-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate is sourced from PubChem (CID 132849502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).