4-phenylbutyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate

C15H19NO4 — CID 73294497

IUPAC4-phenylbutyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCc1ccccc1
InChIInChI=1S/C15H19NO4/c1-11-13(14(17)20-11)16-15(18)19-10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8,11,13H,5-6,9-10H2,1H3,(H,16,18)/t11-,13+/m0/s1
InChIKeyFSNFSAMPUGJNBB-WCQYABFASA-N
MW277.32 g/mol
LogP2.05
Rot. Bonds6

About 4-phenylbutyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate

4-phenylbutyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate (PubChem CID 73294497) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-phenylbutyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate.

Molecular Properties

Compound Name4-phenylbutyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
PubChem CID73294497
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name4-phenylbutyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCc1ccccc1
InChIInChI=1S/C15H19NO4/c1-11-13(14(17)20-11)16-15(18)19-10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8,11,13H,5-6,9-10H2,1H3,(H,16,18)/t11-,13+/m0/s1
InChIKeyFSNFSAMPUGJNBB-WCQYABFASA-N
XLogP2.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.05
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-[(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
(2-methyl-7-phenylheptan-3-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 73291828
Naaa-IN-1
CID 73291988
(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

Frequently Asked Questions

What is the IUPAC name of 4-phenylbutyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
The IUPAC name of 4-phenylbutyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate (CID 73294497) is 4-phenylbutyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate.
What is the SMILES notation for 4-phenylbutyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
The canonical SMILES for 4-phenylbutyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate is C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCc1ccccc1.
What is the InChIKey of 4-phenylbutyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
The InChIKey is FSNFSAMPUGJNBB-WCQYABFASA-N. The full InChI is InChI=1S/C15H19NO4/c1-11-13(14(17)20-11)16-15(18)19-10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8,11,13H,5-6,9-10H2,1H3,(H,16,18)/t11-,13+/m0/s1.
What are the key properties of 4-phenylbutyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
4-phenylbutyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate has a molecular weight of 277.32 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate is sourced from PubChem (CID 73294497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).