(3aS,6aR)-2-[(3-ethoxy-2-methoxycyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C16H26N2O5 — CID 122010736

IUPAC(3aS,6aR)-2-[(3-ethoxy-2-methoxycyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCOC1CC(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)C1OC
InChIInChI=1S/C16H26N2O5/c1-3-23-12-7-11(13(12)22-2)17-15(21)18-8-10-5-4-6-16(10,9-18)14(19)20/h10-13H,3-9H2,1-2H3,(H,17,21)(H,19,20)/t10-,11?,12?,13?,16+/m0/s1
InChIKeyANMFWRRRTDZIRN-OXAIIJHOSA-N
MW326.39 g/mol
LogP1.08
Rot. Bonds5

About (3aS,6aR)-2-[(3-ethoxy-2-methoxycyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[(3-ethoxy-2-methoxycyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122010736) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is (3aS,6aR)-2-[(3-ethoxy-2-methoxycyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(3-ethoxy-2-methoxycyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122010736
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name(3aS,6aR)-2-[(3-ethoxy-2-methoxycyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCOC1CC(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)C1OC
InChIInChI=1S/C16H26N2O5/c1-3-23-12-7-11(13(12)22-2)17-15(21)18-8-10-5-4-6-16(10,9-18)14(19)20/h10-13H,3-9H2,1-2H3,(H,17,21)(H,19,20)/t10-,11?,12?,13?,16+/m0/s1
InChIKeyANMFWRRRTDZIRN-OXAIIJHOSA-N
XLogP1.08
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-2-[[(1R,2R)-2-propylcyclopropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122012822
(3aS,6aR)-2-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122009903
(3aS,6aR)-2-[[(1R,2S)-2-cyclopropylcyclopropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122012787
(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749
(3aS,6aR)-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122006482
(3aS,6aR)-2-(1-methoxybutan-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122003092
(3aS,6aR)-2-[[3-[carboxymethyl(ethyl)amino]cyclobutyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122026359
(3aS,6aR)-2-[(3-tert-butylcyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122015426
(3aS,6aR)-2-(2-ethoxyacetyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683191
(3aS,6aR)-2-[(2-cyclopropyl-2-methoxypropyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122014959
(3aS,6aR)-2-[[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122012929
(3aS,6aR)-2-[di(cyclobutyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122014136

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(3-ethoxy-2-methoxycyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(3-ethoxy-2-methoxycyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122010736) is (3aS,6aR)-2-[(3-ethoxy-2-methoxycyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(3-ethoxy-2-methoxycyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(3-ethoxy-2-methoxycyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CCOC1CC(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)C1OC.
What is the InChIKey of (3aS,6aR)-2-[(3-ethoxy-2-methoxycyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is ANMFWRRRTDZIRN-OXAIIJHOSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-3-23-12-7-11(13(12)22-2)17-15(21)18-8-10-5-4-6-16(10,9-18)14(19)20/h10-13H,3-9H2,1-2H3,(H,17,21)(H,19,20)/t10-,11?,12?,13?,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(3-ethoxy-2-methoxycyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(3-ethoxy-2-methoxycyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 326.39 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(3-ethoxy-2-methoxycyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122010736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).