5-phenylpentyl N-[(2S,3R)-2-tert-butyl-4-oxooxetan-3-yl]carbamate

C19H27NO4 — CID 86700028

IUPAC5-phenylpentyl N-[(2S,3R)-2-tert-butyl-4-oxooxetan-3-yl]carbamate
SMILESCC(C)(C)[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCc1ccccc1
InChIInChI=1S/C19H27NO4/c1-19(2,3)16-15(17(21)24-16)20-18(22)23-13-9-5-8-12-14-10-6-4-7-11-14/h4,6-7,10-11,15-16H,5,8-9,12-13H2,1-3H3,(H,20,22)/t15-,16-/m1/s1
InChIKeyPLWIMGIXSCULIN-HZPDHXFCSA-N
MW333.43 g/mol
LogP3.47
Rot. Bonds7

About 5-phenylpentyl N-[(2S,3R)-2-tert-butyl-4-oxooxetan-3-yl]carbamate

5-phenylpentyl N-[(2S,3R)-2-tert-butyl-4-oxooxetan-3-yl]carbamate (PubChem CID 86700028) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 5-phenylpentyl N-[(2S,3R)-2-tert-butyl-4-oxooxetan-3-yl]carbamate.

Molecular Properties

Compound Name5-phenylpentyl N-[(2S,3R)-2-tert-butyl-4-oxooxetan-3-yl]carbamate
PubChem CID86700028
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name5-phenylpentyl N-[(2S,3R)-2-tert-butyl-4-oxooxetan-3-yl]carbamate
SMILESCC(C)(C)[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCc1ccccc1
InChIInChI=1S/C19H27NO4/c1-19(2,3)16-15(17(21)24-16)20-18(22)23-13-9-5-8-12-14-10-6-4-7-11-14/h4,6-7,10-11,15-16H,5,8-9,12-13H2,1-3H3,(H,20,22)/t15-,16-/m1/s1
InChIKeyPLWIMGIXSCULIN-HZPDHXFCSA-N
XLogP3.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.47
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

(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadecan-2-yl (2S)-2-formamido-3-phenylpropanoate
CID 24971285
(2S,5E)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridec-5-en-2-yl (2S)-2-formamido-3-phenylpropanoate
CID 24971287
(2S,5E)-6-(4-fluorophenyl)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-4-methylpentanoate
CID 24971289
(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hex-5-en-2-yl (2S)-2-formamido-3-phenylpropanoate
CID 24971293
(2S,5E)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hept-5-en-2-yl (2S)-2-formamido-3-phenylpropanoate
CID 24971294
(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
N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-7-phenylheptanamide
CID 70688797
3-phenylmethoxypropyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 73291823
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

Frequently Asked Questions

What is the IUPAC name of 5-phenylpentyl N-[(2S,3R)-2-tert-butyl-4-oxooxetan-3-yl]carbamate?
The IUPAC name of 5-phenylpentyl N-[(2S,3R)-2-tert-butyl-4-oxooxetan-3-yl]carbamate (CID 86700028) is 5-phenylpentyl N-[(2S,3R)-2-tert-butyl-4-oxooxetan-3-yl]carbamate.
What is the SMILES notation for 5-phenylpentyl N-[(2S,3R)-2-tert-butyl-4-oxooxetan-3-yl]carbamate?
The canonical SMILES for 5-phenylpentyl N-[(2S,3R)-2-tert-butyl-4-oxooxetan-3-yl]carbamate is CC(C)(C)[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCc1ccccc1.
What is the InChIKey of 5-phenylpentyl N-[(2S,3R)-2-tert-butyl-4-oxooxetan-3-yl]carbamate?
The InChIKey is PLWIMGIXSCULIN-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H27NO4/c1-19(2,3)16-15(17(21)24-16)20-18(22)23-13-9-5-8-12-14-10-6-4-7-11-14/h4,6-7,10-11,15-16H,5,8-9,12-13H2,1-3H3,(H,20,22)/t15-,16-/m1/s1.
What are the key properties of 5-phenylpentyl N-[(2S,3R)-2-tert-butyl-4-oxooxetan-3-yl]carbamate?
5-phenylpentyl N-[(2S,3R)-2-tert-butyl-4-oxooxetan-3-yl]carbamate has a molecular weight of 333.43 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylpentyl N-[(2S,3R)-2-tert-butyl-4-oxooxetan-3-yl]carbamate is sourced from PubChem (CID 86700028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).