[4-(pyrrolidine-1-carbonyl)phenyl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C22H22ClNO4 — CID 30493060

IUPAC[4-(pyrrolidine-1-carbonyl)phenyl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(OCc1ccc(C(=O)N2CCCC2)cc1)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C22H22ClNO4/c23-19-7-8-20-17(12-19)11-18(14-27-20)22(26)28-13-15-3-5-16(6-4-15)21(25)24-9-1-2-10-24/h3-8,12,18H,1-2,9-11,13-14H2/t18-/m0/s1
InChIKeyIRIDNLYHKCAPTR-SFHVURJKSA-N
MW399.87 g/mol
LogP3.87
Rot. Bonds4

About [4-(pyrrolidine-1-carbonyl)phenyl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

[4-(pyrrolidine-1-carbonyl)phenyl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 30493060) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is [4-(pyrrolidine-1-carbonyl)phenyl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[4-(pyrrolidine-1-carbonyl)phenyl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID30493060
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name[4-(pyrrolidine-1-carbonyl)phenyl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(OCc1ccc(C(=O)N2CCCC2)cc1)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C22H22ClNO4/c23-19-7-8-20-17(12-19)11-18(14-27-20)22(26)28-13-15-3-5-16(6-4-15)21(25)24-9-1-2-10-24/h3-8,12,18H,1-2,9-11,13-14H2/t18-/m0/s1
InChIKeyIRIDNLYHKCAPTR-SFHVURJKSA-N
XLogP3.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(pyrrolidine-1-carbonyl)phenyl]methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate
CID 45352254
6-chloro-N-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 24655378
6-chloro-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 42897099
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647537
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647535
(5-methoxycarbonylfuran-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643443
(2-cyanophenyl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647223
ethyl (3R)-1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-3-carboxylate
CID 51926919
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 11930628
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
azepan-1-yl-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]methanone
CID 8547957

Frequently Asked Questions

What is the IUPAC name of [4-(pyrrolidine-1-carbonyl)phenyl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [4-(pyrrolidine-1-carbonyl)phenyl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 30493060) is [4-(pyrrolidine-1-carbonyl)phenyl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [4-(pyrrolidine-1-carbonyl)phenyl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [4-(pyrrolidine-1-carbonyl)phenyl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is O=C(OCc1ccc(C(=O)N2CCCC2)cc1)[C@@H]1COc2ccc(Cl)cc2C1.
What is the InChIKey of [4-(pyrrolidine-1-carbonyl)phenyl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is IRIDNLYHKCAPTR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22ClNO4/c23-19-7-8-20-17(12-19)11-18(14-27-20)22(26)28-13-15-3-5-16(6-4-15)21(25)24-9-1-2-10-24/h3-8,12,18H,1-2,9-11,13-14H2/t18-/m0/s1.
What are the key properties of [4-(pyrrolidine-1-carbonyl)phenyl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
[4-(pyrrolidine-1-carbonyl)phenyl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 399.87 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyrrolidine-1-carbonyl)phenyl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 30493060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).