(2S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide

C22H31NO3 — CID 126427661

IUPAC(2S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide
SMILESCN(CC1(CO)CCOCC1)C(=O)[C@@]1(c2ccccc2)CC12CCCC2
InChIInChI=1S/C22H31NO3/c1-23(16-20(17-24)11-13-26-14-12-20)19(25)22(18-7-3-2-4-8-18)15-21(22)9-5-6-10-21/h2-4,7-8,24H,5-6,9-17H2,1H3/t22-/m0/s1
InChIKeyPMAHRNMOVHHWDI-QFIPXVFZSA-N
MW357.49 g/mol
LogP3.14
Rot. Bonds5

About (2S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide

(2S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide (PubChem CID 126427661) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (2S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide
PubChem CID126427661
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(2S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide
SMILESCN(CC1(CO)CCOCC1)C(=O)[C@@]1(c2ccccc2)CC12CCCC2
InChIInChI=1S/C22H31NO3/c1-23(16-20(17-24)11-13-26-14-12-20)19(25)22(18-7-3-2-4-8-18)15-21(22)9-5-6-10-21/h2-4,7-8,24H,5-6,9-17H2,1H3/t22-/m0/s1
InChIKeyPMAHRNMOVHHWDI-QFIPXVFZSA-N
XLogP3.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide?
The IUPAC name of (2S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide (CID 126427661) is (2S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide.
What is the SMILES notation for (2S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide?
The canonical SMILES for (2S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide is CN(CC1(CO)CCOCC1)C(=O)[C@@]1(c2ccccc2)CC12CCCC2.
What is the InChIKey of (2S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide?
The InChIKey is PMAHRNMOVHHWDI-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H31NO3/c1-23(16-20(17-24)11-13-26-14-12-20)19(25)22(18-7-3-2-4-8-18)15-21(22)9-5-6-10-21/h2-4,7-8,24H,5-6,9-17H2,1H3/t22-/m0/s1.
What are the key properties of (2S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide?
(2S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide has a molecular weight of 357.49 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methyl-2-phenylspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 126427661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).