2-(1-oxaspiro[4.5]decan-8-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid

C19H23NO5 — CID 66718218

IUPAC2-(1-oxaspiro[4.5]decan-8-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid
SMILESO=C(NC(C(=O)O)=C1CCC2(CCCO2)CC1)OCc1ccccc1
InChIInChI=1S/C19H23NO5/c21-17(22)16(15-7-10-19(11-8-15)9-4-12-25-19)20-18(23)24-13-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,20,23)(H,21,22)/b16-15-
InChIKeyZGAFSUKUJFCTTG-NXVVXOECSA-N
MW345.39 g/mol
LogP3.37
Rot. Bonds4

About 2-(1-oxaspiro[4.5]decan-8-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid

2-(1-oxaspiro[4.5]decan-8-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid (PubChem CID 66718218) has the molecular formula C19H23NO5 and a molecular weight of 345.39 g/mol. Its IUPAC name is 2-(1-oxaspiro[4.5]decan-8-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name2-(1-oxaspiro[4.5]decan-8-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid
PubChem CID66718218
Molecular FormulaC19H23NO5
Molecular Weight345.39 g/mol
Exact Mass345.16
IUPAC Name2-(1-oxaspiro[4.5]decan-8-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid
SMILESO=C(NC(C(=O)O)=C1CCC2(CCCO2)CC1)OCc1ccccc1
InChIInChI=1S/C19H23NO5/c21-17(22)16(15-7-10-19(11-8-15)9-4-12-25-19)20-18(23)24-13-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,20,23)(H,21,22)/b16-15-
InChIKeyZGAFSUKUJFCTTG-NXVVXOECSA-N
XLogP3.37
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyloxan-4-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid
CID 69435379
8-O-benzyl 7-O-methyl 1-oxaspiro[4.4]nonane-7,8-dicarboxylate
CID 21307041
methyl 2-(1,4-dioxecan-7-ylidene)-2-(phenylmethoxycarbonylamino)acetate
CID 90895680
1-oxaspiro[4.5]decane;2-phenylacetamide
CID 21117982
2-(6-oxaspiro[4.5]decan-9-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103739444
benzyl N-(1-oxaspiro[2.5]octan-6-yl)carbamate
CID 15932630
3-(phenylmethoxycarbonylaminomethyl)oxane-3-carboxylic acid
CID 165478972
2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 4674477
benzyl N-(oxetan-3-ylmethyl)carbamate
CID 155920910
benzyl N-[(1-aminocycloheptyl)methyl]carbamate
CID 66523425
methyl 2-(4-phenylcyclohexylidene)-2-(phenylmethoxycarbonylamino)acetate
CID 11222703
methyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate
CID 21307022

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxaspiro[4.5]decan-8-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid?
The IUPAC name of 2-(1-oxaspiro[4.5]decan-8-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid (CID 66718218) is 2-(1-oxaspiro[4.5]decan-8-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for 2-(1-oxaspiro[4.5]decan-8-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid?
The canonical SMILES for 2-(1-oxaspiro[4.5]decan-8-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid is O=C(NC(C(=O)O)=C1CCC2(CCCO2)CC1)OCc1ccccc1.
What is the InChIKey of 2-(1-oxaspiro[4.5]decan-8-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid?
The InChIKey is ZGAFSUKUJFCTTG-NXVVXOECSA-N. The full InChI is InChI=1S/C19H23NO5/c21-17(22)16(15-7-10-19(11-8-15)9-4-12-25-19)20-18(23)24-13-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,20,23)(H,21,22)/b16-15-.
What are the key properties of 2-(1-oxaspiro[4.5]decan-8-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid?
2-(1-oxaspiro[4.5]decan-8-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid has a molecular weight of 345.39 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxaspiro[4.5]decan-8-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 66718218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).