methyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate

C19H25NO6 — CID 58911777

IUPACmethyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C19H25NO6/c1-23-17(21)16(15-7-9-19(10-8-15)25-11-12-26-19)20-18(22)24-13-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3,(H,20,22)/t16-/m0/s1
InChIKeyIAQVBFWXJXRRMU-INIZCTEOSA-N
MW363.41 g/mol
LogP2.39
Rot. Bonds5

About methyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate

methyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate (PubChem CID 58911777) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is methyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate
PubChem CID58911777
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Namemethyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C19H25NO6/c1-23-17(21)16(15-7-9-19(10-8-15)25-11-12-26-19)20-18(22)24-13-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3,(H,20,22)/t16-/m0/s1
InChIKeyIAQVBFWXJXRRMU-INIZCTEOSA-N
XLogP2.39
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate
CID 59450007
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
methyl 2-(1-acetylazetidin-3-yl)-2-(phenylmethoxycarbonylamino)acetate
CID 90299544
2-(oxolan-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309313
2-(6-oxaspiro[4.5]decan-9-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103739444
2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 158473045
tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 73084885
benzyl N-[1-(oxetan-3-yl)ethyl]carbamate
CID 144719196
benzyl N-[(7R,8S)-7-(methylamino)-1,4-dioxaspiro[4.5]decan-8-yl]carbamate
CID 58208830
benzyl N-[(7R,8S)-8-amino-1,4-dioxaspiro[4.5]decan-7-yl]carbamate
CID 141094427
methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 168869008
benzyl (2S)-2-acetamido-2-cyclopentylacetate
CID 155326038

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of methyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate (CID 58911777) is methyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for methyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for methyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate is COC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCC2(CC1)OCCO2.
What is the InChIKey of methyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is IAQVBFWXJXRRMU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25NO6/c1-23-17(21)16(15-7-9-19(10-8-15)25-11-12-26-19)20-18(22)24-13-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3,(H,20,22)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate?
methyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 363.41 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 58911777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).