methyl (3R)-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carboxylate

C17H25NO3 — CID 10108338

IUPACmethyl (3R)-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carboxylate
SMILESCCCN(C(C)C)[C@H]1COc2cccc(C(=O)OC)c2C1
InChIInChI=1S/C17H25NO3/c1-5-9-18(12(2)3)13-10-15-14(17(19)20-4)7-6-8-16(15)21-11-13/h6-8,12-13H,5,9-11H2,1-4H3/t13-/m1/s1
InChIKeyFQVJYXWHSJKBKK-CYBMUJFWSA-N
MW291.39 g/mol
LogP2.90
Rot. Bonds5

About methyl (3R)-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carboxylate

methyl (3R)-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carboxylate (PubChem CID 10108338) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl (3R)-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carboxylate
PubChem CID10108338
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl (3R)-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carboxylate
SMILESCCCN(C(C)C)[C@H]1COc2cccc(C(=O)OC)c2C1
InChIInChI=1S/C17H25NO3/c1-5-9-18(12(2)3)13-10-15-14(17(19)20-4)7-6-8-16(15)21-11-13/h6-8,12-13H,5,9-11H2,1-4H3/t13-/m1/s1
InChIKeyFQVJYXWHSJKBKK-CYBMUJFWSA-N
XLogP2.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ebalzotan
CID 9797080
(R)-3-[Isopropyl(propyl)amino]-3,4-dihydro-2H-1-benzopyran-5-carboxamide
CID 10084845
methyl (3R)-3-[cyclopentyl(propyl)amino]-3,4-dihydro-2H-chromene-5-carboxylate
CID 10591590
(3R)-3-[cyclopentyl(propyl)amino]-3,4-dihydro-2H-chromene-5-carboxamide
CID 10709505
(R)-3-(Cyclopentyl(propyl)amino)-N-methylchromane-5-carboxamide
CID 10757809
1-[(3R)-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl]ethanone
CID 10850019
propan-2-yl (3R)-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carboxylate
CID 10710770
N-propan-2-yl-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-1-benzopyran-5-carboxamide
CID 208904
(1-Methylpiperidin-3-yl) 3-methoxybenzoate;hydrochloride
CID 6603181
(3R)-3-[2,2-dimethylpropyl(propyl)amino]-N-methyl-3,4-dihydro-2H-chromene-5-carboxamide
CID 10519622
(3R)-3-(propan-2-ylamino)-3,4-dihydro-2H-chromene-5-carboxamide
CID 10537661
1-[(3S)-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl]ethanone
CID 10564353

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carboxylate?
The IUPAC name of methyl (3R)-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carboxylate (CID 10108338) is methyl (3R)-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carboxylate.
What is the SMILES notation for methyl (3R)-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carboxylate?
The canonical SMILES for methyl (3R)-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carboxylate is CCCN(C(C)C)[C@H]1COc2cccc(C(=O)OC)c2C1.
What is the InChIKey of methyl (3R)-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carboxylate?
The InChIKey is FQVJYXWHSJKBKK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25NO3/c1-5-9-18(12(2)3)13-10-15-14(17(19)20-4)7-6-8-16(15)21-11-13/h6-8,12-13H,5,9-11H2,1-4H3/t13-/m1/s1.
What are the key properties of methyl (3R)-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carboxylate?
methyl (3R)-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carboxylate is sourced from PubChem (CID 10108338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).