2-(7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonan-6-yl)acetic acid

C16H19NO6 — CID 46838372

IUPAC2-(7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonan-6-yl)acetic acid
SMILESO=C(O)CC1N(C(=O)OCc2ccccc2)CCC12OCCO2
InChIInChI=1S/C16H19NO6/c18-14(19)10-13-16(22-8-9-23-16)6-7-17(13)15(20)21-11-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,19)
InChIKeyVYBCVCLSVUPNEG-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.62
Rot. Bonds4

About 2-(7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonan-6-yl)acetic acid

2-(7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonan-6-yl)acetic acid (PubChem CID 46838372) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-(7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonan-6-yl)acetic acid.

Molecular Properties

Compound Name2-(7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonan-6-yl)acetic acid
PubChem CID46838372
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name2-(7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonan-6-yl)acetic acid
SMILESO=C(O)CC1N(C(=O)OCc2ccccc2)CCC12OCCO2
InChIInChI=1S/C16H19NO6/c18-14(19)10-13-16(22-8-9-23-16)6-7-17(13)15(20)21-11-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,19)
InChIKeyVYBCVCLSVUPNEG-UHFFFAOYSA-N
XLogP1.62
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-(+)-3-(Benzyloxycarbonyl)-5-oxo-4-oxazolidineacetic acid
CID 688325
(3R,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 9972080
(3S,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 44351104
{3-[(Benzyloxy)carbonyl]-5-oxo-1,3-oxazolidin-4-yl}acetic acid
CID 3238288
Z-O-tert-butyl-L-trans-4-hydroxyproline
CID 2802356
Boc-Hyp(Bzl)-OH
CID 11860409
N-Cbz-cis-4-Hydroxy-L-proline methyl ester
CID 688413
1-(Phenylmethyl) (2R,4R)-4-methoxy-1,2-pyrrolidinedicarboxylate
CID 11687747
(2S,4R)-1-[(benzyloxy)carbonyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 12849521
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 10927235
N-Boc (2R,3R,4S)-3-fluoro-4-hydroxypyrrolidine-2-carboxylic acid benzyl ester
CID 134358842
N-Boc (2R,3R,4R)-3-fluoro-4-hydroxypyrrolidine-2-carboxylic acid benzyl ester
CID 139427142

Frequently Asked Questions

What is the IUPAC name of 2-(7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonan-6-yl)acetic acid?
The IUPAC name of 2-(7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonan-6-yl)acetic acid (CID 46838372) is 2-(7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonan-6-yl)acetic acid.
What is the SMILES notation for 2-(7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonan-6-yl)acetic acid?
The canonical SMILES for 2-(7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonan-6-yl)acetic acid is O=C(O)CC1N(C(=O)OCc2ccccc2)CCC12OCCO2.
What is the InChIKey of 2-(7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonan-6-yl)acetic acid?
The InChIKey is VYBCVCLSVUPNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6/c18-14(19)10-13-16(22-8-9-23-16)6-7-17(13)15(20)21-11-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,19).
What are the key properties of 2-(7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonan-6-yl)acetic acid?
2-(7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonan-6-yl)acetic acid has a molecular weight of 321.33 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonan-6-yl)acetic acid is sourced from PubChem (CID 46838372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).