methyl (2S)-5-cyclopropyl-4,4-difluoro-2-(phenylmethoxycarbonylamino)pentanoate

C17H21F2NO4 — CID 58350203

IUPACmethyl (2S)-5-cyclopropyl-4,4-difluoro-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)[C@H](CC(F)(F)CC1CC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H21F2NO4/c1-23-15(21)14(10-17(18,19)9-12-7-8-12)20-16(22)24-11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,20,22)/t14-/m0/s1
InChIKeyKJQMSQFRRVZCOC-AWEZNQCLSA-N
MW341.35 g/mol
LogP3.28
Rot. Bonds8

About methyl (2S)-5-cyclopropyl-4,4-difluoro-2-(phenylmethoxycarbonylamino)pentanoate

methyl (2S)-5-cyclopropyl-4,4-difluoro-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 58350203) has the molecular formula C17H21F2NO4 and a molecular weight of 341.35 g/mol. Its IUPAC name is methyl (2S)-5-cyclopropyl-4,4-difluoro-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-cyclopropyl-4,4-difluoro-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID58350203
Molecular FormulaC17H21F2NO4
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Namemethyl (2S)-5-cyclopropyl-4,4-difluoro-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)[C@H](CC(F)(F)CC1CC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H21F2NO4/c1-23-15(21)14(10-17(18,19)9-12-7-8-12)20-16(22)24-11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,20,22)/t14-/m0/s1
InChIKeyKJQMSQFRRVZCOC-AWEZNQCLSA-N
XLogP3.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate
CID 56926837
(2S)-4,4-difluoro-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66661204
methyl (2R)-3-cyclopentyloxy-2-(phenylmethoxycarbonylamino)propanoate
CID 169233072
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate
CID 90115438
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 89131387
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150
methyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 67247253

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-cyclopropyl-4,4-difluoro-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of methyl (2S)-5-cyclopropyl-4,4-difluoro-2-(phenylmethoxycarbonylamino)pentanoate (CID 58350203) is methyl (2S)-5-cyclopropyl-4,4-difluoro-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for methyl (2S)-5-cyclopropyl-4,4-difluoro-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for methyl (2S)-5-cyclopropyl-4,4-difluoro-2-(phenylmethoxycarbonylamino)pentanoate is COC(=O)[C@H](CC(F)(F)CC1CC1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-5-cyclopropyl-4,4-difluoro-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is KJQMSQFRRVZCOC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21F2NO4/c1-23-15(21)14(10-17(18,19)9-12-7-8-12)20-16(22)24-11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,20,22)/t14-/m0/s1.
What are the key properties of methyl (2S)-5-cyclopropyl-4,4-difluoro-2-(phenylmethoxycarbonylamino)pentanoate?
methyl (2S)-5-cyclopropyl-4,4-difluoro-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 341.35 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-cyclopropyl-4,4-difluoro-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 58350203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).