(2-ethoxy-2-methylpropyl) 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate

C20H31NO5 — CID 155069984

IUPAC(2-ethoxy-2-methylpropyl) 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate
SMILESCCOC(C)(C)COC(=O)CCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C20H31NO5/c1-4-26-20(2,3)14-25-18(22)11-12-21-19(23)24-13-17-15-9-7-5-6-8-10-16(15)17/h15-17H,4,7-14H2,1-3H3,(H,21,23)/t15-,16+,17?
InChIKeyQEDVIIHBDZLSNS-SJPCQFCGSA-N
MW365.47 g/mol
LogP2.90
Rot. Bonds9

About (2-ethoxy-2-methylpropyl) 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate

(2-ethoxy-2-methylpropyl) 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate (PubChem CID 155069984) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is (2-ethoxy-2-methylpropyl) 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate.

Molecular Properties

Compound Name(2-ethoxy-2-methylpropyl) 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate
PubChem CID155069984
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name(2-ethoxy-2-methylpropyl) 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate
SMILESCCOC(C)(C)COC(=O)CCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C20H31NO5/c1-4-26-20(2,3)14-25-18(22)11-12-21-19(23)24-13-17-15-9-7-5-6-8-10-16(15)17/h15-17H,4,7-14H2,1-3H3,(H,21,23)/t15-,16+,17?
InChIKeyQEDVIIHBDZLSNS-SJPCQFCGSA-N
XLogP2.90
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-ethoxy-2-methylpropyl) 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate with MolForge

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Related Compounds

2-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethyl 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate
CID 155646072
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethylamino]ethyl]carbamate
CID 168801078
9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]carbamate
CID 129308847
[(8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-methyl-2-(3-methylbutoxy)propyl]carbamate
CID 166663728
9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]carbamate
CID 170175803
[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 172948321
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 75412395
9-bicyclo[6.1.0]non-4-ynylmethyl hexanoate
CID 166809617
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 75412402
9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170071872
2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethyl hydrogen phosphate
CID 169303589
9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[[(4Z)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 137402895

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-methylpropyl) 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate?
The IUPAC name of (2-ethoxy-2-methylpropyl) 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate (CID 155069984) is (2-ethoxy-2-methylpropyl) 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate.
What is the SMILES notation for (2-ethoxy-2-methylpropyl) 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate?
The canonical SMILES for (2-ethoxy-2-methylpropyl) 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate is CCOC(C)(C)COC(=O)CCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12.
What is the InChIKey of (2-ethoxy-2-methylpropyl) 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate?
The InChIKey is QEDVIIHBDZLSNS-SJPCQFCGSA-N. The full InChI is InChI=1S/C20H31NO5/c1-4-26-20(2,3)14-25-18(22)11-12-21-19(23)24-13-17-15-9-7-5-6-8-10-16(15)17/h15-17H,4,7-14H2,1-3H3,(H,21,23)/t15-,16+,17?.
What are the key properties of (2-ethoxy-2-methylpropyl) 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate?
(2-ethoxy-2-methylpropyl) 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate has a molecular weight of 365.47 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-methylpropyl) 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate is sourced from PubChem (CID 155069984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).