tert-butyl 3-[(6R)-3-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]prop-2-enoate

C15H18ClNO2 — CID 155073685

IUPACtert-butyl 3-[(6R)-3-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=C[C@H]1Cc2cnc(Cl)cc2C1
InChIInChI=1S/C15H18ClNO2/c1-15(2,3)19-14(18)5-4-10-6-11-8-13(16)17-9-12(11)7-10/h4-5,8-10H,6-7H2,1-3H3/t10-/m1/s1
InChIKeyZZNDDOLAKLLLJY-SNVBAGLBSA-N
MW279.77 g/mol
LogP3.35
Rot. Bonds2

About tert-butyl 3-[(6R)-3-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]prop-2-enoate

tert-butyl 3-[(6R)-3-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]prop-2-enoate (PubChem CID 155073685) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is tert-butyl 3-[(6R)-3-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[(6R)-3-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]prop-2-enoate
PubChem CID155073685
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Nametert-butyl 3-[(6R)-3-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=C[C@H]1Cc2cnc(Cl)cc2C1
InChIInChI=1S/C15H18ClNO2/c1-15(2,3)19-14(18)5-4-10-6-11-8-13(16)17-9-12(11)7-10/h4-5,8-10H,6-7H2,1-3H3/t10-/m1/s1
InChIKeyZZNDDOLAKLLLJY-SNVBAGLBSA-N
XLogP3.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate
CID 91411013
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
tert-butyl (E)-3-(3,3-difluorocyclobutyl)prop-2-enoate
CID 70914962
tert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
CID 102051609
tert-butyl (E)-3-(oxiran-2-yl)prop-2-enoate
CID 154704227
tert-butyl (E)-3-(2-tert-butyl-1H-imidazol-5-yl)prop-2-enoate
CID 67456203
2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid
CID 52987939
tert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 135345221
tert-butyl N-(6-chloro-4-formyl-3-pyridinyl)carbamate
CID 58524401
tert-butyl (3R,4R)-4-[(3S)-7-chloro-3-methyl-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl]-3-(3-methylphenyl)piperidine-1-carboxylate
CID 171400736
tert-butyl 3-pyrazin-2-ylprop-2-enoate
CID 72519066
tert-butyl N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]carbamate
CID 118072382

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6R)-3-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[(6R)-3-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]prop-2-enoate (CID 155073685) is tert-butyl 3-[(6R)-3-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[(6R)-3-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[(6R)-3-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]prop-2-enoate is CC(C)(C)OC(=O)C=C[C@H]1Cc2cnc(Cl)cc2C1.
What is the InChIKey of tert-butyl 3-[(6R)-3-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]prop-2-enoate?
The InChIKey is ZZNDDOLAKLLLJY-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-15(2,3)19-14(18)5-4-10-6-11-8-13(16)17-9-12(11)7-10/h4-5,8-10H,6-7H2,1-3H3/t10-/m1/s1.
What are the key properties of tert-butyl 3-[(6R)-3-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]prop-2-enoate?
tert-butyl 3-[(6R)-3-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]prop-2-enoate has a molecular weight of 279.77 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6R)-3-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]prop-2-enoate is sourced from PubChem (CID 155073685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).