ethyl (3R)-1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-3-carboxylate

C18H22ClNO4 — CID 51926919

IUPACethyl (3R)-1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2COc3ccc(Cl)cc3C2)C1
InChIInChI=1S/C18H22ClNO4/c1-2-23-18(22)12-4-3-7-20(10-12)17(21)14-8-13-9-15(19)5-6-16(13)24-11-14/h5-6,9,12,14H,2-4,7-8,10-11H2,1H3/t12-,14+/m1/s1
InChIKeyJBTNPLAZMCEWHZ-OCCSQVGLSA-N
MW351.83 g/mol
LogP2.69
Rot. Bonds3

About ethyl (3R)-1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-3-carboxylate

ethyl (3R)-1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-3-carboxylate (PubChem CID 51926919) has the molecular formula C18H22ClNO4 and a molecular weight of 351.83 g/mol. Its IUPAC name is ethyl (3R)-1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-3-carboxylate
PubChem CID51926919
Molecular FormulaC18H22ClNO4
Molecular Weight351.83 g/mol
Exact Mass351.12
IUPAC Nameethyl (3R)-1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2COc3ccc(Cl)cc3C2)C1
InChIInChI=1S/C18H22ClNO4/c1-2-23-18(22)12-4-3-7-20(10-12)17(21)14-8-13-9-15(19)5-6-16(13)24-11-14/h5-6,9,12,14H,2-4,7-8,10-11H2,1H3/t12-,14+/m1/s1
InChIKeyJBTNPLAZMCEWHZ-OCCSQVGLSA-N
XLogP2.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3R)-1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
azepan-1-yl-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]methanone
CID 8547957
1-[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-4-carboxamide
CID 36841750
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119542766
[2-(aminomethyl)pyrrolidin-1-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone
CID 119631032
[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95768401
2-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]acetamide
CID 94215472
ethyl 1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate
CID 17119264
N-(2-aminoethyl)-1-(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)piperidine-3-carboxamide
CID 119481076
N-[1-(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)azetidin-3-yl]cyclobutanecarboxamide
CID 126795271
[4-(pyrrolidine-1-carbonyl)phenyl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 30493060
ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidine-3-carboxylate
CID 94041930

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-3-carboxylate (CID 51926919) is ethyl (3R)-1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2COc3ccc(Cl)cc3C2)C1.
What is the InChIKey of ethyl (3R)-1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is JBTNPLAZMCEWHZ-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H22ClNO4/c1-2-23-18(22)12-4-3-7-20(10-12)17(21)14-8-13-9-15(19)5-6-16(13)24-11-14/h5-6,9,12,14H,2-4,7-8,10-11H2,1H3/t12-,14+/m1/s1.
What are the key properties of ethyl (3R)-1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 351.83 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 51926919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).