5-phenylpentyl N-[(3R,4S)-2-oxo-4-propan-2-yloxetan-3-yl]carbamate

C18H25NO4 — CID 86700009

IUPAC5-phenylpentyl N-[(3R,4S)-2-oxo-4-propan-2-yloxetan-3-yl]carbamate
SMILESCC(C)[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-13(2)16-15(17(20)23-16)19-18(21)22-12-8-4-7-11-14-9-5-3-6-10-14/h3,5-6,9-10,13,15-16H,4,7-8,11-12H2,1-2H3,(H,19,21)/t15-,16+/m1/s1
InChIKeyOFKUGJHNJFEZIC-CVEARBPZSA-N
MW319.40 g/mol
LogP3.08
Rot. Bonds8

About 5-phenylpentyl N-[(3R,4S)-2-oxo-4-propan-2-yloxetan-3-yl]carbamate

5-phenylpentyl N-[(3R,4S)-2-oxo-4-propan-2-yloxetan-3-yl]carbamate (PubChem CID 86700009) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 5-phenylpentyl N-[(3R,4S)-2-oxo-4-propan-2-yloxetan-3-yl]carbamate.

Molecular Properties

Compound Name5-phenylpentyl N-[(3R,4S)-2-oxo-4-propan-2-yloxetan-3-yl]carbamate
PubChem CID86700009
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name5-phenylpentyl N-[(3R,4S)-2-oxo-4-propan-2-yloxetan-3-yl]carbamate
SMILESCC(C)[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-13(2)16-15(17(20)23-16)19-18(21)22-12-8-4-7-11-14-9-5-3-6-10-14/h3,5-6,9-10,13,15-16H,4,7-8,11-12H2,1-2H3,(H,19,21)/t15-,16+/m1/s1
InChIKeyOFKUGJHNJFEZIC-CVEARBPZSA-N
XLogP3.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.08
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

(2R)-3-Methyl-1-phenyl-2-butanyl [(2S)-1-oxo-2-hexanyl]carbamate
CID 10062713
(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
cyclo[L-alanyl-D-alloisoleucyl-(3S,4S)-3-hydroxy-4-methyloctanoyl-L-phenylalanyl]
CID 9848317
Beauveriolide I
CID 9913349
(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

Frequently Asked Questions

What is the IUPAC name of 5-phenylpentyl N-[(3R,4S)-2-oxo-4-propan-2-yloxetan-3-yl]carbamate?
The IUPAC name of 5-phenylpentyl N-[(3R,4S)-2-oxo-4-propan-2-yloxetan-3-yl]carbamate (CID 86700009) is 5-phenylpentyl N-[(3R,4S)-2-oxo-4-propan-2-yloxetan-3-yl]carbamate.
What is the SMILES notation for 5-phenylpentyl N-[(3R,4S)-2-oxo-4-propan-2-yloxetan-3-yl]carbamate?
The canonical SMILES for 5-phenylpentyl N-[(3R,4S)-2-oxo-4-propan-2-yloxetan-3-yl]carbamate is CC(C)[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCc1ccccc1.
What is the InChIKey of 5-phenylpentyl N-[(3R,4S)-2-oxo-4-propan-2-yloxetan-3-yl]carbamate?
The InChIKey is OFKUGJHNJFEZIC-CVEARBPZSA-N. The full InChI is InChI=1S/C18H25NO4/c1-13(2)16-15(17(20)23-16)19-18(21)22-12-8-4-7-11-14-9-5-3-6-10-14/h3,5-6,9-10,13,15-16H,4,7-8,11-12H2,1-2H3,(H,19,21)/t15-,16+/m1/s1.
What are the key properties of 5-phenylpentyl N-[(3R,4S)-2-oxo-4-propan-2-yloxetan-3-yl]carbamate?
5-phenylpentyl N-[(3R,4S)-2-oxo-4-propan-2-yloxetan-3-yl]carbamate has a molecular weight of 319.40 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylpentyl N-[(3R,4S)-2-oxo-4-propan-2-yloxetan-3-yl]carbamate is sourced from PubChem (CID 86700009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).