methyl N-[(2S)-3,3-dimethylbutan-2-yl]-N-[3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]carbamate

C20H30FNO3 — CID 58485267

IUPACmethyl N-[(2S)-3,3-dimethylbutan-2-yl]-N-[3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]carbamate
SMILESC=CCC(O)(CCN(C(=O)OC)[C@@H](C)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C20H30FNO3/c1-7-12-20(24,16-8-10-17(21)11-9-16)13-14-22(18(23)25-6)15(2)19(3,4)5/h7-11,15,24H,1,12-14H2,2-6H3/t15-,20?/m0/s1
InChIKeyUWUYLAQNUUQGHZ-OOJLDXBWSA-N
MW351.46 g/mol
LogP4.48
Rot. Bonds7

About methyl N-[(2S)-3,3-dimethylbutan-2-yl]-N-[3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]carbamate

methyl N-[(2S)-3,3-dimethylbutan-2-yl]-N-[3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]carbamate (PubChem CID 58485267) has the molecular formula C20H30FNO3 and a molecular weight of 351.46 g/mol. Its IUPAC name is methyl N-[(2S)-3,3-dimethylbutan-2-yl]-N-[3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3,3-dimethylbutan-2-yl]-N-[3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]carbamate
PubChem CID58485267
Molecular FormulaC20H30FNO3
Molecular Weight351.46 g/mol
Exact Mass351.22
IUPAC Namemethyl N-[(2S)-3,3-dimethylbutan-2-yl]-N-[3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]carbamate
SMILESC=CCC(O)(CCN(C(=O)OC)[C@@H](C)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C20H30FNO3/c1-7-12-20(24,16-8-10-17(21)11-9-16)13-14-22(18(23)25-6)15(2)19(3,4)5/h7-11,15,24H,1,12-14H2,2-6H3/t15-,20?/m0/s1
InChIKeyUWUYLAQNUUQGHZ-OOJLDXBWSA-N
XLogP4.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-3,3-dimethylbutan-2-yl]-N-[3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]carbamate with MolForge

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Related Compounds

ethyl 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypentanoate
CID 77279110
methyl 3-(4-fluorophenyl)-3-hydroxy-2-methylpentanoate
CID 62393286
ethyl 5-[[(1S)-1-(4-bromophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluorophenyl)-3-hydroxypentanoate
CID 58237928
(3R)-3-(4-fluorophenyl)-1-[[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]hex-5-en-3-ol
CID 89131319
1-(4-bromophenyl)ethyl-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid
CID 68723462
methyl N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-N-methylcarbamate
CID 70937709
2-(4-fluorophenyl)pent-4-en-2-amine
CID 130060488
diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate
CID 103973170
[(1S)-1-(4-bromophenyl)propyl]-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid
CID 66857885
methyl 2-(4-tert-butylphenyl)-2-(prop-2-enylamino)acetate
CID 62355280
ethyl 3-(4-fluorophenyl)-3-[2-[1-(4-methylphenyl)ethylamino]ethyl]hex-5-enoate
CID 143832748
methyl 2-amino-2-(4-fluorophenyl)non-8-enoate
CID 66915424

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3,3-dimethylbutan-2-yl]-N-[3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]carbamate?
The IUPAC name of methyl N-[(2S)-3,3-dimethylbutan-2-yl]-N-[3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]carbamate (CID 58485267) is methyl N-[(2S)-3,3-dimethylbutan-2-yl]-N-[3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3,3-dimethylbutan-2-yl]-N-[3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]carbamate?
The canonical SMILES for methyl N-[(2S)-3,3-dimethylbutan-2-yl]-N-[3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]carbamate is C=CCC(O)(CCN(C(=O)OC)[C@@H](C)C(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of methyl N-[(2S)-3,3-dimethylbutan-2-yl]-N-[3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]carbamate?
The InChIKey is UWUYLAQNUUQGHZ-OOJLDXBWSA-N. The full InChI is InChI=1S/C20H30FNO3/c1-7-12-20(24,16-8-10-17(21)11-9-16)13-14-22(18(23)25-6)15(2)19(3,4)5/h7-11,15,24H,1,12-14H2,2-6H3/t15-,20?/m0/s1.
What are the key properties of methyl N-[(2S)-3,3-dimethylbutan-2-yl]-N-[3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]carbamate?
methyl N-[(2S)-3,3-dimethylbutan-2-yl]-N-[3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]carbamate has a molecular weight of 351.46 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3,3-dimethylbutan-2-yl]-N-[3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]carbamate is sourced from PubChem (CID 58485267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).