tert-butyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate

C16H29F2NO4 — CID 58350179

IUPACtert-butyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
SMILESCCC(F)(F)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29F2NO4/c1-8-16(17,18)10-9-11(12(20)22-14(2,3)4)19-13(21)23-15(5,6)7/h11H,8-10H2,1-7H3,(H,19,21)/t11-/m0/s1
InChIKeyBWPBEQIGXVRHKI-NSHDSACASA-N
MW337.41 g/mol
LogP4.05
Rot. Bonds6

About tert-butyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate

tert-butyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate (PubChem CID 58350179) has the molecular formula C16H29F2NO4 and a molecular weight of 337.41 g/mol. Its IUPAC name is tert-butyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate.

Molecular Properties

Compound Nametert-butyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
PubChem CID58350179
Molecular FormulaC16H29F2NO4
Molecular Weight337.41 g/mol
Exact Mass337.21
IUPAC Nametert-butyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
SMILESCCC(F)(F)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29F2NO4/c1-8-16(17,18)10-9-11(12(20)22-14(2,3)4)19-13(21)23-15(5,6)7/h11H,8-10H2,1-7H3,(H,19,21)/t11-/m0/s1
InChIKeyBWPBEQIGXVRHKI-NSHDSACASA-N
XLogP4.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
ethyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 163278641
tert-butyl (2S)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170738223
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
tert-butyl 4-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87440029
tert-butyl (2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10062769
tert-butyl (2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10924706
methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419541
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
tert-butyl (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 86315819
N,N-diethylethanamine;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
CID 23649998
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 101008019

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The IUPAC name of tert-butyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate (CID 58350179) is tert-butyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate.
What is the SMILES notation for tert-butyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The canonical SMILES for tert-butyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate is CCC(F)(F)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
The InChIKey is BWPBEQIGXVRHKI-NSHDSACASA-N. The full InChI is InChI=1S/C16H29F2NO4/c1-8-16(17,18)10-9-11(12(20)22-14(2,3)4)19-13(21)23-15(5,6)7/h11H,8-10H2,1-7H3,(H,19,21)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate?
tert-butyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate has a molecular weight of 337.41 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate is sourced from PubChem (CID 58350179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).