3-(4-fluorophenyl)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C19H28FNO4 — CID 130221340

IUPAC3-(4-fluorophenyl)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCCc1ccc(F)cc1
InChIInChI=1S/C19H28FNO4/c1-13(2)16(21-18(23)25-19(3,4)5)17(22)24-12-6-7-14-8-10-15(20)11-9-14/h8-11,13,16H,6-7,12H2,1-5H3,(H,21,23)/t16-/m0/s1
InChIKeyQFNTUALLXZLVIB-INIZCTEOSA-N
MW353.43 g/mol
LogP3.85
Rot. Bonds7

About 3-(4-fluorophenyl)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

3-(4-fluorophenyl)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 130221340) has the molecular formula C19H28FNO4 and a molecular weight of 353.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name3-(4-fluorophenyl)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID130221340
Molecular FormulaC19H28FNO4
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name3-(4-fluorophenyl)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCCc1ccc(F)cc1
InChIInChI=1S/C19H28FNO4/c1-13(2)16(21-18(23)25-19(3,4)5)17(22)24-12-6-7-14-8-10-15(20)11-9-14/h8-11,13,16H,6-7,12H2,1-5H3,(H,21,23)/t16-/m0/s1
InChIKeyQFNTUALLXZLVIB-INIZCTEOSA-N
XLogP3.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-fluorophenyl)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

2-(2-tert-Butoxycarbonylamino-4-methyl-pentanoylamino)-3-phenyl-propionic acid methyl ester
CID 3144747
(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

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of 3-(4-fluorophenyl)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 130221340) is 3-(4-fluorophenyl)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for 3-(4-fluorophenyl)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for 3-(4-fluorophenyl)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCCc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is QFNTUALLXZLVIB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28FNO4/c1-13(2)16(21-18(23)25-19(3,4)5)17(22)24-12-6-7-14-8-10-15(20)11-9-14/h8-11,13,16H,6-7,12H2,1-5H3,(H,21,23)/t16-/m0/s1.
What are the key properties of 3-(4-fluorophenyl)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
3-(4-fluorophenyl)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 353.43 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 130221340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).