[(1S)-1-formyl-6-[4-(2-methylpropyl)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid

C24H27NO3 — CID 174226631

IUPAC[(1S)-1-formyl-6-[4-(2-methylpropyl)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
SMILESCC(C)Cc1ccc(-c2ccc3c(c2)CCC2(CC2)[C@]3(C=O)NC(=O)O)cc1
InChIInChI=1S/C24H27NO3/c1-16(2)13-17-3-5-18(6-4-17)19-7-8-21-20(14-19)9-10-23(11-12-23)24(21,15-26)25-22(27)28/h3-8,14-16,25H,9-13H2,1-2H3,(H,27,28)/t24-/m1/s1
InChIKeyAXMNQXFMSOGZKZ-XMMPIXPASA-N
MW377.48 g/mol
LogP4.94
Rot. Bonds5

About [(1S)-1-formyl-6-[4-(2-methylpropyl)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid

[(1S)-1-formyl-6-[4-(2-methylpropyl)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid (PubChem CID 174226631) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is [(1S)-1-formyl-6-[4-(2-methylpropyl)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-formyl-6-[4-(2-methylpropyl)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
PubChem CID174226631
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name[(1S)-1-formyl-6-[4-(2-methylpropyl)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
SMILESCC(C)Cc1ccc(-c2ccc3c(c2)CCC2(CC2)[C@]3(C=O)NC(=O)O)cc1
InChIInChI=1S/C24H27NO3/c1-16(2)13-17-3-5-18(6-4-17)19-7-8-21-20(14-19)9-10-23(11-12-23)24(21,15-26)25-22(27)28/h3-8,14-16,25H,9-13H2,1-2H3,(H,27,28)/t24-/m1/s1
InChIKeyAXMNQXFMSOGZKZ-XMMPIXPASA-N
XLogP4.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-formyl-6-[4-(2-methylpropyl)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
The IUPAC name of [(1S)-1-formyl-6-[4-(2-methylpropyl)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid (CID 174226631) is [(1S)-1-formyl-6-[4-(2-methylpropyl)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid.
What is the SMILES notation for [(1S)-1-formyl-6-[4-(2-methylpropyl)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
The canonical SMILES for [(1S)-1-formyl-6-[4-(2-methylpropyl)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid is CC(C)Cc1ccc(-c2ccc3c(c2)CCC2(CC2)[C@]3(C=O)NC(=O)O)cc1.
What is the InChIKey of [(1S)-1-formyl-6-[4-(2-methylpropyl)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
The InChIKey is AXMNQXFMSOGZKZ-XMMPIXPASA-N. The full InChI is InChI=1S/C24H27NO3/c1-16(2)13-17-3-5-18(6-4-17)19-7-8-21-20(14-19)9-10-23(11-12-23)24(21,15-26)25-22(27)28/h3-8,14-16,25H,9-13H2,1-2H3,(H,27,28)/t24-/m1/s1.
What are the key properties of [(1S)-1-formyl-6-[4-(2-methylpropyl)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
[(1S)-1-formyl-6-[4-(2-methylpropyl)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid has a molecular weight of 377.48 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-formyl-6-[4-(2-methylpropyl)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid is sourced from PubChem (CID 174226631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).