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

C36H46N2O10 — CID 162106511

IUPACmethyl (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
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H]1CCOC2(CC2)C1.COC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H]1CCOC2(CC2)C1
InChIInChI=1S/2C18H23NO5/c2*1-22-16(20)15(14-7-10-24-18(11-14)8-9-18)19-17(21)23-12-13-5-3-2-4-6-13/h2*2-6,14-15H,7-12H2,1H3,(H,19,21)/t14-,15+;14-,15-/m10/s1
InChIKeyZFORZANCAMBWNB-IPQKMFTISA-N
MW666.77 g/mol
LogP4.83
Rot. Bonds10

About 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

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 (PubChem CID 162106511) has the molecular formula C36H46N2O10 and a molecular weight of 666.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID162106511
Molecular FormulaC36H46N2O10
Molecular Weight666.77 g/mol
Exact Mass666.32
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H]1CCOC2(CC2)C1.COC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H]1CCOC2(CC2)C1
InChIInChI=1S/2C18H23NO5/c2*1-22-16(20)15(14-7-10-24-18(11-14)8-9-18)19-17(21)23-12-13-5-3-2-4-6-13/h2*2-6,14-15H,7-12H2,1H3,(H,19,21)/t14-,15+;14-,15-/m10/s1
InChIKeyZFORZANCAMBWNB-IPQKMFTISA-N
XLogP4.83
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.77
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-(6-oxaspiro[4.5]decan-9-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103739444
methyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate
CID 58911777
methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate
CID 59450007
methyl 2-(1-acetylazetidin-3-yl)-2-(phenylmethoxycarbonylamino)acetate
CID 90299544
2-(oxolan-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309313
benzyl N-[1-(oxetan-3-yl)ethyl]carbamate
CID 144719196
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)acetic acid
CID 103739453
methyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate
CID 21307022
2-(3,5-dimethylcyclohexyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103686698
methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 168869008
tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 73084885
8-O-benzyl 7-O-methyl 1-oxaspiro[4.4]nonane-7,8-dicarboxylate
CID 21307041

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H]1CCOC2(CC2)C1.COC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H]1CCOC2(CC2)C1.
What is the InChIKey of 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?
The InChIKey is ZFORZANCAMBWNB-IPQKMFTISA-N. The full InChI is InChI=1S/2C18H23NO5/c2*1-22-16(20)15(14-7-10-24-18(11-14)8-9-18)19-17(21)23-12-13-5-3-2-4-6-13/h2*2-6,14-15H,7-12H2,1H3,(H,19,21)/t14-,15+;14-,15-/m10/s1.
What are the key properties of 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?
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 has a molecular weight of 666.77 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162106511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).