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

C16H21NO4 — CID 73294307

IUPAC5-phenylpentyl N-[(2S,3S)-2-methyl-4-oxooxetan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)[C@H]1NC(=O)OCCCCCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-12-14(15(18)21-12)17-16(19)20-11-7-3-6-10-13-8-4-2-5-9-13/h2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3,(H,17,19)/t12-,14-/m0/s1
InChIKeyPTVDTLVLQXSSEC-JSGCOSHPSA-N
MW291.35 g/mol
LogP2.44
Rot. Bonds7

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

5-phenylpentyl N-[(2S,3S)-2-methyl-4-oxooxetan-3-yl]carbamate (PubChem CID 73294307) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-phenylpentyl N-[(2S,3S)-2-methyl-4-oxooxetan-3-yl]carbamate.

Molecular Properties

Compound Name5-phenylpentyl N-[(2S,3S)-2-methyl-4-oxooxetan-3-yl]carbamate
PubChem CID73294307
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name5-phenylpentyl N-[(2S,3S)-2-methyl-4-oxooxetan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)[C@H]1NC(=O)OCCCCCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-12-14(15(18)21-12)17-16(19)20-11-7-3-6-10-13-8-4-2-5-9-13/h2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3,(H,17,19)/t12-,14-/m0/s1
InChIKeyPTVDTLVLQXSSEC-JSGCOSHPSA-N
XLogP2.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of 5-phenylpentyl N-[(2S,3S)-2-methyl-4-oxooxetan-3-yl]carbamate?
The IUPAC name of 5-phenylpentyl N-[(2S,3S)-2-methyl-4-oxooxetan-3-yl]carbamate (CID 73294307) is 5-phenylpentyl N-[(2S,3S)-2-methyl-4-oxooxetan-3-yl]carbamate.
What is the SMILES notation for 5-phenylpentyl N-[(2S,3S)-2-methyl-4-oxooxetan-3-yl]carbamate?
The canonical SMILES for 5-phenylpentyl N-[(2S,3S)-2-methyl-4-oxooxetan-3-yl]carbamate is C[C@@H]1OC(=O)[C@H]1NC(=O)OCCCCCc1ccccc1.
What is the InChIKey of 5-phenylpentyl N-[(2S,3S)-2-methyl-4-oxooxetan-3-yl]carbamate?
The InChIKey is PTVDTLVLQXSSEC-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12-14(15(18)21-12)17-16(19)20-11-7-3-6-10-13-8-4-2-5-9-13/h2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3,(H,17,19)/t12-,14-/m0/s1.
What are the key properties of 5-phenylpentyl N-[(2S,3S)-2-methyl-4-oxooxetan-3-yl]carbamate?
5-phenylpentyl N-[(2S,3S)-2-methyl-4-oxooxetan-3-yl]carbamate has a molecular weight of 291.35 g/mol, XLogP of 2.44, 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,3S)-2-methyl-4-oxooxetan-3-yl]carbamate is sourced from PubChem (CID 73294307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).