2-(6-oxaspiro[4.5]decan-9-yl)-2-(phenylmethoxycarbonylamino)acetic acid

C19H25NO5 — CID 103739444

IUPAC2-(6-oxaspiro[4.5]decan-9-yl)-2-(phenylmethoxycarbonylamino)acetic acid
SMILESO=C(NC(C(=O)O)C1CCOC2(CCCC2)C1)OCc1ccccc1
InChIInChI=1S/C19H25NO5/c21-17(22)16(15-8-11-25-19(12-15)9-4-5-10-19)20-18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13H2,(H,20,23)(H,21,22)
InChIKeyMWRUCSOTZLCXSZ-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.11
Rot. Bonds5

About 2-(6-oxaspiro[4.5]decan-9-yl)-2-(phenylmethoxycarbonylamino)acetic acid

2-(6-oxaspiro[4.5]decan-9-yl)-2-(phenylmethoxycarbonylamino)acetic acid (PubChem CID 103739444) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 2-(6-oxaspiro[4.5]decan-9-yl)-2-(phenylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name2-(6-oxaspiro[4.5]decan-9-yl)-2-(phenylmethoxycarbonylamino)acetic acid
PubChem CID103739444
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name2-(6-oxaspiro[4.5]decan-9-yl)-2-(phenylmethoxycarbonylamino)acetic acid
SMILESO=C(NC(C(=O)O)C1CCOC2(CCCC2)C1)OCc1ccccc1
InChIInChI=1S/C19H25NO5/c21-17(22)16(15-8-11-25-19(12-15)9-4-5-10-19)20-18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13H2,(H,20,23)(H,21,22)
InChIKeyMWRUCSOTZLCXSZ-UHFFFAOYSA-N
XLogP3.11
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[(7R)-4-oxaspiro[2.5]octan-7-yl]-2-(phenylmethoxycarbonylamino)acetate;methyl (2S)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]-2-(phenylmethoxycarbonylamino)acetate
CID 162106511
2-(oxolan-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309313
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)acetic acid
CID 103739453
2-(3,5-dimethylcyclohexyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103686698
methyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate
CID 58911777
benzyl N-[2-hydroxy-1-(oxan-3-yl)ethyl]carbamate
CID 131112682
2-(phenylmethoxycarbonylamino)-2-(1-phenylpiperidin-4-yl)acetic acid
CID 155209815
methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate
CID 59450007
1-(1-oxaspiro[5.5]undecan-4-yl)-2-phenylethanol
CID 79913390
8-O-benzyl 7-O-methyl 1-oxaspiro[4.4]nonane-7,8-dicarboxylate
CID 21307041
benzyl N-[(1S)-2-hydroxy-1-(oxolan-2-yl)ethyl]carbamate
CID 169233060
benzyl N-(3-bromo-2-oxo-1-spiro[3.3]heptan-2-ylpropyl)carbamate
CID 170598826

Frequently Asked Questions

What is the IUPAC name of 2-(6-oxaspiro[4.5]decan-9-yl)-2-(phenylmethoxycarbonylamino)acetic acid?
The IUPAC name of 2-(6-oxaspiro[4.5]decan-9-yl)-2-(phenylmethoxycarbonylamino)acetic acid (CID 103739444) is 2-(6-oxaspiro[4.5]decan-9-yl)-2-(phenylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for 2-(6-oxaspiro[4.5]decan-9-yl)-2-(phenylmethoxycarbonylamino)acetic acid?
The canonical SMILES for 2-(6-oxaspiro[4.5]decan-9-yl)-2-(phenylmethoxycarbonylamino)acetic acid is O=C(NC(C(=O)O)C1CCOC2(CCCC2)C1)OCc1ccccc1.
What is the InChIKey of 2-(6-oxaspiro[4.5]decan-9-yl)-2-(phenylmethoxycarbonylamino)acetic acid?
The InChIKey is MWRUCSOTZLCXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c21-17(22)16(15-8-11-25-19(12-15)9-4-5-10-19)20-18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13H2,(H,20,23)(H,21,22).
What are the key properties of 2-(6-oxaspiro[4.5]decan-9-yl)-2-(phenylmethoxycarbonylamino)acetic acid?
2-(6-oxaspiro[4.5]decan-9-yl)-2-(phenylmethoxycarbonylamino)acetic acid has a molecular weight of 347.41 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxaspiro[4.5]decan-9-yl)-2-(phenylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 103739444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).