(3aS,6aR)-2-[[3-[carboxymethyl(ethyl)amino]cyclobutyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C17H27N3O5 — CID 122026359

IUPAC(3aS,6aR)-2-[[3-[carboxymethyl(ethyl)amino]cyclobutyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)C1
InChIInChI=1S/C17H27N3O5/c1-2-19(9-14(21)22)13-6-12(7-13)18-16(25)20-8-11-4-3-5-17(11,10-20)15(23)24/h11-13H,2-10H2,1H3,(H,18,25)(H,21,22)(H,23,24)/t11-,12?,13?,17+/m0/s1
InChIKeyILRXHULKTDSZAQ-WLZISSGESA-N
MW353.42 g/mol
LogP0.82
Rot. Bonds6

About (3aS,6aR)-2-[[3-[carboxymethyl(ethyl)amino]cyclobutyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[3-[carboxymethyl(ethyl)amino]cyclobutyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122026359) has the molecular formula C17H27N3O5 and a molecular weight of 353.42 g/mol. Its IUPAC name is (3aS,6aR)-2-[[3-[carboxymethyl(ethyl)amino]cyclobutyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[3-[carboxymethyl(ethyl)amino]cyclobutyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122026359
Molecular FormulaC17H27N3O5
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC Name(3aS,6aR)-2-[[3-[carboxymethyl(ethyl)amino]cyclobutyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)C1
InChIInChI=1S/C17H27N3O5/c1-2-19(9-14(21)22)13-6-12(7-13)18-16(25)20-8-11-4-3-5-17(11,10-20)15(23)24/h11-13H,2-10H2,1H3,(H,18,25)(H,21,22)(H,23,24)/t11-,12?,13?,17+/m0/s1
InChIKeyILRXHULKTDSZAQ-WLZISSGESA-N
XLogP0.82
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[[3-[carboxymethyl(ethyl)amino]cyclobutyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[(3-tert-butylcyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122015426
2-[ethyl-[3-(6-oxa-9-azaspiro[4.5]decane-9-carbonylamino)cyclobutyl]amino]acetic acid
CID 122026192
(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749
(3aS,6aR)-2-[[(1R,2R)-2-propylcyclopropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122012822
2-[[3-[(3-cyclopropylpyrrolidine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025748
2-[[3-[(4-cyclobutylpiperazine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025483
2-[ethyl-[3-[(3-propylpiperidine-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026226
(3aS,6aR)-2-[(3-ethoxy-2-methoxycyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122010736
2-[[3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025331
2-[[3-[(4-cyclopentyloxypiperidine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122026751
(3aS,6aR)-2-(5-oxaspiro[3.5]nonan-8-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122007075
(3aS,6aR)-2-[(2-propan-2-yloxan-4-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122008815

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[3-[carboxymethyl(ethyl)amino]cyclobutyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[3-[carboxymethyl(ethyl)amino]cyclobutyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122026359) is (3aS,6aR)-2-[[3-[carboxymethyl(ethyl)amino]cyclobutyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[3-[carboxymethyl(ethyl)amino]cyclobutyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[3-[carboxymethyl(ethyl)amino]cyclobutyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CCN(CC(=O)O)C1CC(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)C1.
What is the InChIKey of (3aS,6aR)-2-[[3-[carboxymethyl(ethyl)amino]cyclobutyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is ILRXHULKTDSZAQ-WLZISSGESA-N. The full InChI is InChI=1S/C17H27N3O5/c1-2-19(9-14(21)22)13-6-12(7-13)18-16(25)20-8-11-4-3-5-17(11,10-20)15(23)24/h11-13H,2-10H2,1H3,(H,18,25)(H,21,22)(H,23,24)/t11-,12?,13?,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[3-[carboxymethyl(ethyl)amino]cyclobutyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[3-[carboxymethyl(ethyl)amino]cyclobutyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[3-[carboxymethyl(ethyl)amino]cyclobutyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122026359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).