(3,3-difluoro-3-phenylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H23F2NO4 — CID 132538462

IUPAC(3,3-difluoro-3-phenylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)OCCC(F)(F)c1ccccc1
InChIInChI=1S/C17H23F2NO4/c1-12(20-15(22)24-16(2,3)4)14(21)23-11-10-17(18,19)13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,20,22)/t12-/m0/s1
InChIKeyARBXHSHVGMKADF-LBPRGKRZSA-N
MW343.37 g/mol
LogP3.62
Rot. Bonds6

About (3,3-difluoro-3-phenylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(3,3-difluoro-3-phenylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 132538462) has the molecular formula C17H23F2NO4 and a molecular weight of 343.37 g/mol. Its IUPAC name is (3,3-difluoro-3-phenylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(3,3-difluoro-3-phenylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID132538462
Molecular FormulaC17H23F2NO4
Molecular Weight343.37 g/mol
Exact Mass343.16
IUPAC Name(3,3-difluoro-3-phenylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)OCCC(F)(F)c1ccccc1
InChIInChI=1S/C17H23F2NO4/c1-12(20-15(22)24-16(2,3)4)14(21)23-11-10-17(18,19)13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,20,22)/t12-/m0/s1
InChIKeyARBXHSHVGMKADF-LBPRGKRZSA-N
XLogP3.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(2-propenyl)benzenepropanoic acid methyl ester
CID 14560595
N-[(2S,3R)-2-Methyl-4-oxooxetane-3-yl]carbamic acid 5-phenylpentyl ester
CID 57523549
2-phenethyloxyethyl-N-[(2S,3R)-2-methyl-4-oxo-oxetan-3-yl]-carbamate
CID 73291824
(2-methyl-6-phenylhexan-2-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 73291825
6-phenylhexan-2-yl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 73291826
(2-methyl-7-phenylheptan-3-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 73291828
(4-benzylcyclohexyl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 73291989
5-phenylpentyl-N-[(2S,3S)-2-methyl-4-oxo-oxetan-3-yl]-carbamate
CID 73294307
5-phenylpentyl-N-[(2R,3R)-2-methyl-4-oxo-oxetan-3-yl]-carbamate
CID 73294308
3-phenylpropyl-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-carbamate
CID 73294496
4-phenylbutyl-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-carbamate
CID 73294497
5-phenylpentyl-N-[(2S*,3R*)-2-isopropyl-4-oxo-oxetan-3-yl]-carbamate
CID 86700009

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-3-phenylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (3,3-difluoro-3-phenylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 132538462) is (3,3-difluoro-3-phenylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (3,3-difluoro-3-phenylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (3,3-difluoro-3-phenylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C[C@H](NC(=O)OC(C)(C)C)C(=O)OCCC(F)(F)c1ccccc1.
What is the InChIKey of (3,3-difluoro-3-phenylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ARBXHSHVGMKADF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23F2NO4/c1-12(20-15(22)24-16(2,3)4)14(21)23-11-10-17(18,19)13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,20,22)/t12-/m0/s1.
What are the key properties of (3,3-difluoro-3-phenylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(3,3-difluoro-3-phenylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 343.37 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoro-3-phenylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 132538462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).