(1S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide

C18H23NO3 — CID 125446287

IUPAC(1S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide
SMILESCC1=C(c2ccccc2)[C@H]1C(=O)NCC1(CO)CCOCC1
InChIInChI=1S/C18H23NO3/c1-13-15(14-5-3-2-4-6-14)16(13)17(21)19-11-18(12-20)7-9-22-10-8-18/h2-6,16,20H,7-12H2,1H3,(H,19,21)/t16-/m0/s1
InChIKeyJMFXNMPAKNOARD-INIZCTEOSA-N
MW301.39 g/mol
LogP2.00
Rot. Bonds5

About (1S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide

(1S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide (PubChem CID 125446287) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (1S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide
PubChem CID125446287
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(1S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide
SMILESCC1=C(c2ccccc2)[C@H]1C(=O)NCC1(CO)CCOCC1
InChIInChI=1S/C18H23NO3/c1-13-15(14-5-3-2-4-6-14)16(13)17(21)19-11-18(12-20)7-9-22-10-8-18/h2-6,16,20H,7-12H2,1H3,(H,19,21)/t16-/m0/s1
InChIKeyJMFXNMPAKNOARD-INIZCTEOSA-N
XLogP2.00
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide?
The IUPAC name of (1S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide (CID 125446287) is (1S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide is CC1=C(c2ccccc2)[C@H]1C(=O)NCC1(CO)CCOCC1.
What is the InChIKey of (1S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide?
The InChIKey is JMFXNMPAKNOARD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23NO3/c1-13-15(14-5-3-2-4-6-14)16(13)17(21)19-11-18(12-20)7-9-22-10-8-18/h2-6,16,20H,7-12H2,1H3,(H,19,21)/t16-/m0/s1.
What are the key properties of (1S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide?
(1S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-methyl-3-phenylcycloprop-2-ene-1-carboxamide is sourced from PubChem (CID 125446287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).