ethyl 3-(2-hydroxycycloheptyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C17H29NO3 — CID 102893928

IUPACethyl 3-(2-hydroxycycloheptyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCCOC(=O)N1CC2CCCC2C1C1CCCCCC1O
InChIInChI=1S/C17H29NO3/c1-2-21-17(20)18-11-12-7-6-9-13(12)16(18)14-8-4-3-5-10-15(14)19/h12-16,19H,2-11H2,1H3
InChIKeyVWQBFLJJWMWBBV-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.18
Rot. Bonds2

About ethyl 3-(2-hydroxycycloheptyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

ethyl 3-(2-hydroxycycloheptyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 102893928) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is ethyl 3-(2-hydroxycycloheptyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-hydroxycycloheptyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID102893928
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Nameethyl 3-(2-hydroxycycloheptyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCCOC(=O)N1CC2CCCC2C1C1CCCCCC1O
InChIInChI=1S/C17H29NO3/c1-2-21-17(20)18-11-12-7-6-9-13(12)16(18)14-8-4-3-5-10-15(14)19/h12-16,19H,2-11H2,1H3
InChIKeyVWQBFLJJWMWBBV-UHFFFAOYSA-N
XLogP3.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 3-(2-hydroxycycloheptyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Related Compounds

2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59356485
ethyl 5-azatricyclo[4.3.1.03,10]decane-5-carboxylate
CID 24978265
ethyl 3-[cyano(methylsulfonyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 102893818
2-[(2-ethoxy-2-oxoethyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102889942
2-O-benzyl 3-O-methyl (3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 135317961
2-[(3-ethoxy-3-oxopropyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890058
(3S,3aR,6aS)-2-phenylmethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 135317799
2-phenylmethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 73243312
benzyl (3aS,6aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 70860462
ethyl (1R,6S,7R)-2-hydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 14339029
ethyl (2R)-2-methylaziridine-1-carboxylate
CID 129364107
(3R,3aR,6aS)-2-prop-2-enoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 178194629

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-hydroxycycloheptyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(2-hydroxycycloheptyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 102893928) is ethyl 3-(2-hydroxycycloheptyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-hydroxycycloheptyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(2-hydroxycycloheptyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CCOC(=O)N1CC2CCCC2C1C1CCCCCC1O.
What is the InChIKey of ethyl 3-(2-hydroxycycloheptyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is VWQBFLJJWMWBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-2-21-17(20)18-11-12-7-6-9-13(12)16(18)14-8-4-3-5-10-15(14)19/h12-16,19H,2-11H2,1H3.
What are the key properties of ethyl 3-(2-hydroxycycloheptyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
ethyl 3-(2-hydroxycycloheptyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 295.42 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-hydroxycycloheptyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 102893928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).