methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[3-(phenylmethoxycarbonylamino)prop-1-ynyl]thiophene-3-carboxylate

C28H33NO6S — CID 126623926

IUPACmethyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[3-(phenylmethoxycarbonylamino)prop-1-ynyl]thiophene-3-carboxylate
SMILESCOC(=O)c1c(C#CCNC(=O)OCc2ccccc2)sc([C@H](C)C2CCC3(CC2)OCCO3)c1C
InChIInChI=1S/C28H33NO6S/c1-19(22-11-13-28(14-12-22)34-16-17-35-28)25-20(2)24(26(30)32-3)23(36-25)10-7-15-29-27(31)33-18-21-8-5-4-6-9-21/h4-6,8-9,19,22H,11-18H2,1-3H3,(H,29,31)/t19-/m1/s1
InChIKeyJFZFGQYLBAZVCH-LJQANCHMSA-N
MW511.64 g/mol
LogP5.16
Rot. Bonds6

About methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[3-(phenylmethoxycarbonylamino)prop-1-ynyl]thiophene-3-carboxylate

methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[3-(phenylmethoxycarbonylamino)prop-1-ynyl]thiophene-3-carboxylate (PubChem CID 126623926) has the molecular formula C28H33NO6S and a molecular weight of 511.64 g/mol. Its IUPAC name is methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[3-(phenylmethoxycarbonylamino)prop-1-ynyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[3-(phenylmethoxycarbonylamino)prop-1-ynyl]thiophene-3-carboxylate
PubChem CID126623926
Molecular FormulaC28H33NO6S
Molecular Weight511.64 g/mol
Exact Mass511.20
IUPAC Namemethyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[3-(phenylmethoxycarbonylamino)prop-1-ynyl]thiophene-3-carboxylate
SMILESCOC(=O)c1c(C#CCNC(=O)OCc2ccccc2)sc([C@H](C)C2CCC3(CC2)OCCO3)c1C
InChIInChI=1S/C28H33NO6S/c1-19(22-11-13-28(14-12-22)34-16-17-35-28)25-20(2)24(26(30)32-3)23(36-25)10-7-15-29-27(31)33-18-21-8-5-4-6-9-21/h4-6,8-9,19,22H,11-18H2,1-3H3,(H,29,31)/t19-/m1/s1
InChIKeyJFZFGQYLBAZVCH-LJQANCHMSA-N
XLogP5.16
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.64
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate
CID 126624144
methyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate
CID 58911777
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
1-(phenylmethoxycarbonylaminomethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 165478968
methyl 1-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-2-methylindole-3-carboxylate
CID 156561596
benzyl N-[1-(oxetan-3-yl)ethyl]carbamate
CID 144719196
methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate
CID 59450007
benzyl N-(2,2-diethoxyethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)carbamate
CID 146167661
1-cyclopropylethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 130300909
benzyl 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)benzoate
CID 66761730
[5,5-dimethoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid
CID 69014681

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[3-(phenylmethoxycarbonylamino)prop-1-ynyl]thiophene-3-carboxylate?
The IUPAC name of methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[3-(phenylmethoxycarbonylamino)prop-1-ynyl]thiophene-3-carboxylate (CID 126623926) is methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[3-(phenylmethoxycarbonylamino)prop-1-ynyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[3-(phenylmethoxycarbonylamino)prop-1-ynyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[3-(phenylmethoxycarbonylamino)prop-1-ynyl]thiophene-3-carboxylate is COC(=O)c1c(C#CCNC(=O)OCc2ccccc2)sc([C@H](C)C2CCC3(CC2)OCCO3)c1C.
What is the InChIKey of methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[3-(phenylmethoxycarbonylamino)prop-1-ynyl]thiophene-3-carboxylate?
The InChIKey is JFZFGQYLBAZVCH-LJQANCHMSA-N. The full InChI is InChI=1S/C28H33NO6S/c1-19(22-11-13-28(14-12-22)34-16-17-35-28)25-20(2)24(26(30)32-3)23(36-25)10-7-15-29-27(31)33-18-21-8-5-4-6-9-21/h4-6,8-9,19,22H,11-18H2,1-3H3,(H,29,31)/t19-/m1/s1.
What are the key properties of methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[3-(phenylmethoxycarbonylamino)prop-1-ynyl]thiophene-3-carboxylate?
methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[3-(phenylmethoxycarbonylamino)prop-1-ynyl]thiophene-3-carboxylate has a molecular weight of 511.64 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[3-(phenylmethoxycarbonylamino)prop-1-ynyl]thiophene-3-carboxylate is sourced from PubChem (CID 126623926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).