5-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentyl-(2-phenoxyphenyl)carbamic acid

C27H35NO5 — CID 87901115

IUPAC5-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentyl-(2-phenoxyphenyl)carbamic acid
SMILESCCCCCC[C@@H]1C(=O)O[C@H]1CCCCCN(C(=O)O)c1ccccc1Oc1ccccc1
InChIInChI=1S/C27H35NO5/c1-2-3-4-9-16-22-24(33-26(22)29)18-10-6-13-20-28(27(30)31)23-17-11-12-19-25(23)32-21-14-7-5-8-15-21/h5,7-8,11-12,14-15,17,19,22,24H,2-4,6,9-10,13,16,18,20H2,1H3,(H,30,31)/t22-,24-/m0/s1
InChIKeyFHHSEOFJAZVQSX-UPVQGACJSA-N
MW453.58 g/mol
LogP7.04
Rot. Bonds14

About 5-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentyl-(2-phenoxyphenyl)carbamic acid

5-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentyl-(2-phenoxyphenyl)carbamic acid (PubChem CID 87901115) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is 5-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentyl-(2-phenoxyphenyl)carbamic acid.

Molecular Properties

Compound Name5-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentyl-(2-phenoxyphenyl)carbamic acid
PubChem CID87901115
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Name5-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentyl-(2-phenoxyphenyl)carbamic acid
SMILESCCCCCC[C@@H]1C(=O)O[C@H]1CCCCCN(C(=O)O)c1ccccc1Oc1ccccc1
InChIInChI=1S/C27H35NO5/c1-2-3-4-9-16-22-24(33-26(22)29)18-10-6-13-20-28(27(30)31)23-17-11-12-19-25(23)32-21-14-7-5-8-15-21/h5,7-8,11-12,14-15,17,19,22,24H,2-4,6,9-10,13,16,18,20H2,1H3,(H,30,31)/t22-,24-/m0/s1
InChIKeyFHHSEOFJAZVQSX-UPVQGACJSA-N
XLogP7.04
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(3-hexyl-4-oxooxetan-2-yl)pentyl]-N-(4-phenoxyphenyl)carbamate
CID 22033575
5-(4-oxo-3-pentyloxetan-2-yl)pentyl N-(2-phenoxyphenyl)carbamate
CID 11259221
2-fluoro-N-(2-phenoxyphenyl)-N-tridecylacetamide
CID 122591106
2-fluoro-N-hexyl-N-(2-phenoxyphenyl)acetamide
CID 122591136
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
N,N-dioctyl-2-phenoxyaniline
CID 139723274
2-phenoxy-N,N-di(tridecyl)aniline
CID 139723702
N,N-dioctadecyl-2-phenoxyaniline
CID 139724057
(3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane
CID 158289159
methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393
(3S,4S)-3-pentyl-4-propyloxetan-2-one
CID 86576801
(3R,4R)-3-decyl-4-[4-[3-(dimethylamino)propylsulfanyl]butyl]oxetan-2-one
CID 56641600

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentyl-(2-phenoxyphenyl)carbamic acid?
The IUPAC name of 5-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentyl-(2-phenoxyphenyl)carbamic acid (CID 87901115) is 5-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentyl-(2-phenoxyphenyl)carbamic acid.
What is the SMILES notation for 5-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentyl-(2-phenoxyphenyl)carbamic acid?
The canonical SMILES for 5-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentyl-(2-phenoxyphenyl)carbamic acid is CCCCCC[C@@H]1C(=O)O[C@H]1CCCCCN(C(=O)O)c1ccccc1Oc1ccccc1.
What is the InChIKey of 5-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentyl-(2-phenoxyphenyl)carbamic acid?
The InChIKey is FHHSEOFJAZVQSX-UPVQGACJSA-N. The full InChI is InChI=1S/C27H35NO5/c1-2-3-4-9-16-22-24(33-26(22)29)18-10-6-13-20-28(27(30)31)23-17-11-12-19-25(23)32-21-14-7-5-8-15-21/h5,7-8,11-12,14-15,17,19,22,24H,2-4,6,9-10,13,16,18,20H2,1H3,(H,30,31)/t22-,24-/m0/s1.
What are the key properties of 5-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentyl-(2-phenoxyphenyl)carbamic acid?
5-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentyl-(2-phenoxyphenyl)carbamic acid has a molecular weight of 453.58 g/mol, XLogP of 7.04, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentyl-(2-phenoxyphenyl)carbamic acid is sourced from PubChem (CID 87901115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).