dimethyl (1S,5R)-3-[4-(pyrrolidin-3-ylmethyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate;hydrochloride

C21H27ClN2O5 — CID 171711060

IUPACdimethyl (1S,5R)-3-[4-(pyrrolidin-3-ylmethyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate;hydrochloride
SMILESCOC(=O)[C@@]12CN(C(=O)c3ccc(CC4CCNC4)cc3)C[C@]1(C(=O)OC)C2.Cl
InChIInChI=1S/C21H26N2O5.ClH/c1-27-18(25)20-11-21(20,19(26)28-2)13-23(12-20)17(24)16-5-3-14(4-6-16)9-15-7-8-22-10-15;/h3-6,15,22H,7-13H2,1-2H3;1H/t15?,20-,21+;
InChIKeyBCQMXYVSQJPCFH-KJDWOQSBSA-N
MW422.91 g/mol
LogP1.44
Rot. Bonds5

About dimethyl (1S,5R)-3-[4-(pyrrolidin-3-ylmethyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate;hydrochloride

dimethyl (1S,5R)-3-[4-(pyrrolidin-3-ylmethyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate;hydrochloride (PubChem CID 171711060) has the molecular formula C21H27ClN2O5 and a molecular weight of 422.91 g/mol. Its IUPAC name is dimethyl (1S,5R)-3-[4-(pyrrolidin-3-ylmethyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namedimethyl (1S,5R)-3-[4-(pyrrolidin-3-ylmethyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate;hydrochloride
PubChem CID171711060
Molecular FormulaC21H27ClN2O5
Molecular Weight422.91 g/mol
Exact Mass422.16
IUPAC Namedimethyl (1S,5R)-3-[4-(pyrrolidin-3-ylmethyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate;hydrochloride
SMILESCOC(=O)[C@@]12CN(C(=O)c3ccc(CC4CCNC4)cc3)C[C@]1(C(=O)OC)C2.Cl
InChIInChI=1S/C21H26N2O5.ClH/c1-27-18(25)20-11-21(20,19(26)28-2)13-23(12-20)17(24)16-5-3-14(4-6-16)9-15-7-8-22-10-15;/h3-6,15,22H,7-13H2,1-2H3;1H/t15?,20-,21+;
InChIKeyBCQMXYVSQJPCFH-KJDWOQSBSA-N
XLogP1.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

morpholin-4-yl-[4-(piperidin-4-ylmethyl)phenyl]methanone;hydrochloride
CID 18539099
methyl 4-(piperidin-3-ylmethyl)benzoate
CID 45074031
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(pyrrolidin-3-ylmethyl)phenyl]methanone
CID 166613267
(2,2-diethylmorpholin-4-yl)-[4-[[(3S)-piperidin-3-yl]methyl]phenyl]methanone
CID 95722792
(4-methyl-1,4-diazepan-1-yl)-[4-(piperidin-3-ylmethyl)phenyl]methanone
CID 56887195
[4-(pyrrolidin-3-ylmethyl)phenyl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone
CID 166623084
methyl 2-[4-(piperidin-4-ylmethyl)phenyl]acetate
CID 118703296
4-(pyrrolidin-3-ylmethyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 166622779
methyl 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetate;hydrochloride
CID 22362311
2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetic acid
CID 115031443
[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[4-(pyrrolidin-3-ylmethyl)phenyl]methanone
CID 166618006
1-cyclopentyl-4-[4-[[(3R)-piperidin-3-yl]methyl]benzoyl]piperazin-2-one
CID 95722482

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,5R)-3-[4-(pyrrolidin-3-ylmethyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate;hydrochloride?
The IUPAC name of dimethyl (1S,5R)-3-[4-(pyrrolidin-3-ylmethyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate;hydrochloride (CID 171711060) is dimethyl (1S,5R)-3-[4-(pyrrolidin-3-ylmethyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate;hydrochloride.
What is the SMILES notation for dimethyl (1S,5R)-3-[4-(pyrrolidin-3-ylmethyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate;hydrochloride?
The canonical SMILES for dimethyl (1S,5R)-3-[4-(pyrrolidin-3-ylmethyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate;hydrochloride is COC(=O)[C@@]12CN(C(=O)c3ccc(CC4CCNC4)cc3)C[C@]1(C(=O)OC)C2.Cl.
What is the InChIKey of dimethyl (1S,5R)-3-[4-(pyrrolidin-3-ylmethyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate;hydrochloride?
The InChIKey is BCQMXYVSQJPCFH-KJDWOQSBSA-N. The full InChI is InChI=1S/C21H26N2O5.ClH/c1-27-18(25)20-11-21(20,19(26)28-2)13-23(12-20)17(24)16-5-3-14(4-6-16)9-15-7-8-22-10-15;/h3-6,15,22H,7-13H2,1-2H3;1H/t15?,20-,21+;.
What are the key properties of dimethyl (1S,5R)-3-[4-(pyrrolidin-3-ylmethyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate;hydrochloride?
dimethyl (1S,5R)-3-[4-(pyrrolidin-3-ylmethyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate;hydrochloride has a molecular weight of 422.91 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,5R)-3-[4-(pyrrolidin-3-ylmethyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate;hydrochloride is sourced from PubChem (CID 171711060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).