(3aS,6aR)-2-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride

C21H32ClN3O4 — CID 120680990

IUPAC(3aS,6aR)-2-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCl.O=C(CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31N3O4.ClH/c25-17(11-24-10-16-2-1-3-21(16,12-24)18(26)27)22-19(28)23-20-7-13-4-14(8-20)6-15(5-13)9-20;/h13-16H,1-12H2,(H,26,27)(H2,22,23,25,28);1H/t13?,14?,15?,16-,20?,21+;/m0./s1
InChIKeyVSSRCHDLFWZBQP-SPLTYANGSA-N
MW425.96 g/mol
LogP2.39
Rot. Bonds4

About (3aS,6aR)-2-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride

(3aS,6aR)-2-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (PubChem CID 120680990) has the molecular formula C21H32ClN3O4 and a molecular weight of 425.96 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
PubChem CID120680990
Molecular FormulaC21H32ClN3O4
Molecular Weight425.96 g/mol
Exact Mass425.21
IUPAC Name(3aS,6aR)-2-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCl.O=C(CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31N3O4.ClH/c25-17(11-24-10-16-2-1-3-21(16,12-24)18(26)27)22-19(28)23-20-7-13-4-14(8-20)6-15(5-13)9-20;/h13-16H,1-12H2,(H,26,27)(H2,22,23,25,28);1H/t13?,14?,15?,16-,20?,21+;/m0./s1
InChIKeyVSSRCHDLFWZBQP-SPLTYANGSA-N
XLogP2.39
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride with MolForge

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Related Compounds

(3aS,6aR)-2-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680249
(3aS,6aR)-2-[2-(cycloheptylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681380
(3aS,6aR)-2-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681286
(3aS,6aR)-2-[2-(cyclooctylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680563
(3aS,6aR)-2-[2-(butylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680408
(3aS,6aR)-2-[2-(4-bromoanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680102
(3aS,6aR)-2-(cyclopentylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680123
(3aS,6aR)-2-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681616
(3aS,6aR)-2-[(2-methylcyclopropyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045067
(3aS,6aR)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681139
(3aS,6aR)-2-[2-(4-ethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680936
(3aS,6aR)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680930

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The IUPAC name of (3aS,6aR)-2-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (CID 120680990) is (3aS,6aR)-2-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.
What is the SMILES notation for (3aS,6aR)-2-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The canonical SMILES for (3aS,6aR)-2-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is Cl.O=C(CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1)NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (3aS,6aR)-2-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The InChIKey is VSSRCHDLFWZBQP-SPLTYANGSA-N. The full InChI is InChI=1S/C21H31N3O4.ClH/c25-17(11-24-10-16-2-1-3-21(16,12-24)18(26)27)22-19(28)23-20-7-13-4-14(8-20)6-15(5-13)9-20;/h13-16H,1-12H2,(H,26,27)(H2,22,23,25,28);1H/t13?,14?,15?,16-,20?,21+;/m0./s1.
What are the key properties of (3aS,6aR)-2-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
(3aS,6aR)-2-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride has a molecular weight of 425.96 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is sourced from PubChem (CID 120680990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).