(2-methyl-7-phenylheptan-3-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate

C19H27NO4 — CID 73291828

IUPAC(2-methyl-7-phenylheptan-3-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
SMILESCC(C)C(CCCCc1ccccc1)OC(=O)N[C@H]1C(=O)O[C@H]1C
InChIInChI=1S/C19H27NO4/c1-13(2)16(12-8-7-11-15-9-5-4-6-10-15)24-19(22)20-17-14(3)23-18(17)21/h4-6,9-10,13-14,16-17H,7-8,11-12H2,1-3H3,(H,20,22)/t14-,16?,17+/m0/s1
InChIKeyAQONVGWZCJECDU-DRXWIORDSA-N
MW333.43 g/mol
LogP3.46
Rot. Bonds8

About (2-methyl-7-phenylheptan-3-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate

(2-methyl-7-phenylheptan-3-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate (PubChem CID 73291828) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2-methyl-7-phenylheptan-3-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate.

Molecular Properties

Compound Name(2-methyl-7-phenylheptan-3-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
PubChem CID73291828
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(2-methyl-7-phenylheptan-3-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
SMILESCC(C)C(CCCCc1ccccc1)OC(=O)N[C@H]1C(=O)O[C@H]1C
InChIInChI=1S/C19H27NO4/c1-13(2)16(12-8-7-11-15-9-5-4-6-10-15)24-19(22)20-17-14(3)23-18(17)21/h4-6,9-10,13-14,16-17H,7-8,11-12H2,1-3H3,(H,20,22)/t14-,16?,17+/m0/s1
InChIKeyAQONVGWZCJECDU-DRXWIORDSA-N
XLogP3.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.46
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 (2-methyl-7-phenylheptan-3-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
The IUPAC name of (2-methyl-7-phenylheptan-3-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate (CID 73291828) is (2-methyl-7-phenylheptan-3-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate.
What is the SMILES notation for (2-methyl-7-phenylheptan-3-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
The canonical SMILES for (2-methyl-7-phenylheptan-3-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate is CC(C)C(CCCCc1ccccc1)OC(=O)N[C@H]1C(=O)O[C@H]1C.
What is the InChIKey of (2-methyl-7-phenylheptan-3-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
The InChIKey is AQONVGWZCJECDU-DRXWIORDSA-N. The full InChI is InChI=1S/C19H27NO4/c1-13(2)16(12-8-7-11-15-9-5-4-6-10-15)24-19(22)20-17-14(3)23-18(17)21/h4-6,9-10,13-14,16-17H,7-8,11-12H2,1-3H3,(H,20,22)/t14-,16?,17+/m0/s1.
What are the key properties of (2-methyl-7-phenylheptan-3-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate?
(2-methyl-7-phenylheptan-3-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate has a molecular weight of 333.43 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-7-phenylheptan-3-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate is sourced from PubChem (CID 73291828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).