N-[3-[(2S,3aR,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2-chloroacetamide

C21H27ClN2O3 — CID 11903434

IUPACN-[3-[(2S,3aR,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2-chloroacetamide
SMILESO=C(CCl)Nc1cccc([C@@H]2C[C@@H]3CN(C(=O)C4CCCC4)CC[C@@H]3O2)c1
InChIInChI=1S/C21H27ClN2O3/c22-12-20(25)23-17-7-3-6-15(10-17)19-11-16-13-24(9-8-18(16)27-19)21(26)14-4-1-2-5-14/h3,6-7,10,14,16,18-19H,1-2,4-5,8-9,11-13H2,(H,23,25)/t16-,18+,19+/m1/s1
InChIKeyROCYFDYXLAQPBE-NEWSRXKRSA-N
MW390.91 g/mol
LogP3.73
Rot. Bonds4

About N-[3-[(2S,3aR,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2-chloroacetamide

N-[3-[(2S,3aR,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2-chloroacetamide (PubChem CID 11903434) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is N-[3-[(2S,3aR,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[3-[(2S,3aR,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2-chloroacetamide
PubChem CID11903434
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC NameN-[3-[(2S,3aR,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2-chloroacetamide
SMILESO=C(CCl)Nc1cccc([C@@H]2C[C@@H]3CN(C(=O)C4CCCC4)CC[C@@H]3O2)c1
InChIInChI=1S/C21H27ClN2O3/c22-12-20(25)23-17-7-3-6-15(10-17)19-11-16-13-24(9-8-18(16)27-19)21(26)14-4-1-2-5-14/h3,6-7,10,14,16,18-19H,1-2,4-5,8-9,11-13H2,(H,23,25)/t16-,18+,19+/m1/s1
InChIKeyROCYFDYXLAQPBE-NEWSRXKRSA-N
XLogP3.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[3-[(2S,3aR,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2-chloroacetamide with MolForge

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Related Compounds

N-[3-[(2R,3aS,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]cyclopentanecarboxamide
CID 11894641
N-[3-[(2S,3aR,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]cyclohexanecarboxamide
CID 11906634
N-[3-[(2S,3aS,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2,2-dichloroacetamide
CID 11903343
N-[3-[5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-3-phenylpropanamide
CID 3515679
N-[3-[5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]naphthalene-1-carboxamide
CID 5113847
N-[3-[5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 4038804
N-[3-[5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 3980973
2-chloro-N-[3-[(2-chloroacetyl)amino]phenyl]acetamide
CID 3742979
2-chloro-N-(3-piperidin-1-ylphenyl)acetamide
CID 43822445
N-(3-chlorophenyl)-2-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetamide
CID 95622494
3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
CID 25453412
3-[1-(cyclopentanecarbonyl)piperidin-3-yl]benzoic acid
CID 50742353

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,3aR,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2-chloroacetamide?
The IUPAC name of N-[3-[(2S,3aR,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2-chloroacetamide (CID 11903434) is N-[3-[(2S,3aR,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2-chloroacetamide.
What is the SMILES notation for N-[3-[(2S,3aR,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2-chloroacetamide?
The canonical SMILES for N-[3-[(2S,3aR,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2-chloroacetamide is O=C(CCl)Nc1cccc([C@@H]2C[C@@H]3CN(C(=O)C4CCCC4)CC[C@@H]3O2)c1.
What is the InChIKey of N-[3-[(2S,3aR,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2-chloroacetamide?
The InChIKey is ROCYFDYXLAQPBE-NEWSRXKRSA-N. The full InChI is InChI=1S/C21H27ClN2O3/c22-12-20(25)23-17-7-3-6-15(10-17)19-11-16-13-24(9-8-18(16)27-19)21(26)14-4-1-2-5-14/h3,6-7,10,14,16,18-19H,1-2,4-5,8-9,11-13H2,(H,23,25)/t16-,18+,19+/m1/s1.
What are the key properties of N-[3-[(2S,3aR,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2-chloroacetamide?
N-[3-[(2S,3aR,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2-chloroacetamide has a molecular weight of 390.91 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,3aR,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2-chloroacetamide is sourced from PubChem (CID 11903434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).