ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate

C17H31F2NO4 — CID 134945268

IUPACethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate
SMILESCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(F)(F)C(=O)OCC
InChIInChI=1S/C17H31F2NO4/c1-6-8-9-10-11-12-13(17(18,19)14(21)23-7-2)20-15(22)24-16(3,4)5/h13H,6-12H2,1-5H3,(H,20,22)/t13-/m0/s1
InChIKeyAMDORBJPBOGXMX-ZDUSSCGKSA-N
MW351.43 g/mol
LogP4.44
Rot. Bonds10

About ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate

ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate (PubChem CID 134945268) has the molecular formula C17H31F2NO4 and a molecular weight of 351.43 g/mol. Its IUPAC name is ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate.

Molecular Properties

Compound Nameethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate
PubChem CID134945268
Molecular FormulaC17H31F2NO4
Molecular Weight351.43 g/mol
Exact Mass351.22
IUPAC Nameethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate
SMILESCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(F)(F)C(=O)OCC
InChIInChI=1S/C17H31F2NO4/c1-6-8-9-10-11-12-13(17(18,19)14(21)23-7-2)20-15(22)24-16(3,4)5/h13H,6-12H2,1-5H3,(H,20,22)/t13-/m0/s1
InChIKeyAMDORBJPBOGXMX-ZDUSSCGKSA-N
XLogP4.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 71742325
tert-butyl N-(1-aminoundecyl)carbamate
CID 170534301
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]decyl]carbamate
CID 151817419
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
ethyl (4S)-2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 146569254
tert-butyl N-[1,1-bis(benzenesulfonyl)-1-fluorononan-2-yl]carbamate
CID 25030466
tert-butyl N-decan-5-ylcarbamate
CID 174754300
tert-butyl N-[(2R)-1-hydroxyoctadecan-2-yl]carbamate
CID 101217988
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
ethyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]octanoate
CID 175521717
tert-butyl N-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]carbamate
CID 60730983
ethyl 12-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
CID 19930840

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate?
The IUPAC name of ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate (CID 134945268) is ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate.
What is the SMILES notation for ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate?
The canonical SMILES for ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate is CCCCCCC[C@H](NC(=O)OC(C)(C)C)C(F)(F)C(=O)OCC.
What is the InChIKey of ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate?
The InChIKey is AMDORBJPBOGXMX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H31F2NO4/c1-6-8-9-10-11-12-13(17(18,19)14(21)23-7-2)20-15(22)24-16(3,4)5/h13H,6-12H2,1-5H3,(H,20,22)/t13-/m0/s1.
What are the key properties of ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate?
ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate has a molecular weight of 351.43 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate is sourced from PubChem (CID 134945268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).