trans-(1R,2R)-2-[[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]cyclopropane-1-carboxylic acid

C14H14ClNO4 — CID 125119661

IUPACtrans-(1R,2R)-2-[[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C(=O)N[C@@H]1CCOc2c(Cl)cccc21
InChIInChI=1S/C14H14ClNO4/c15-10-3-1-2-7-11(4-5-20-12(7)10)16-13(17)8-6-9(8)14(18)19/h1-3,8-9,11H,4-6H2,(H,16,17)(H,18,19)/t8-,9-,11-/m1/s1
InChIKeyIRVLBHJWYCNCTL-FXPVBKGRSA-N
MW295.72 g/mol
LogP2.00
Rot. Bonds3

About trans-(1R,2R)-2-[[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125119661) has the molecular formula C14H14ClNO4 and a molecular weight of 295.72 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125119661
Molecular FormulaC14H14ClNO4
Molecular Weight295.72 g/mol
Exact Mass295.06
IUPAC Nametrans-(1R,2R)-2-[[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C(=O)N[C@@H]1CCOc2c(Cl)cccc21
InChIInChI=1S/C14H14ClNO4/c15-10-3-1-2-7-11(4-5-20-12(7)10)16-13(17)8-6-9(8)14(18)19/h1-3,8-9,11H,4-6H2,(H,16,17)(H,18,19)/t8-,9-,11-/m1/s1
InChIKeyIRVLBHJWYCNCTL-FXPVBKGRSA-N
XLogP2.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)piperidine-4-carboxamide
CID 119301911
1-benzyl-N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]piperidine-4-carboxamide
CID 95279883
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-1,3-thiazolidine-4-carboxamide
CID 119301900
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-2-hydroxybenzamide
CID 60572033
2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 120552677
N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(ethylsulfonylamino)acetamide
CID 124588113
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-methylazetidine-3-carboxamide
CID 128874525
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-(methylamino)propanamide
CID 119746250
2-amino-N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-methylpentanamide
CID 119746258
(3R)-N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 94660912
4-acetamido-N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 60572091
3-amino-N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-phenylpropanamide;hydrochloride
CID 119950489

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]cyclopropane-1-carboxylic acid (CID 125119661) is trans-(1R,2R)-2-[[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1C(=O)N[C@@H]1CCOc2c(Cl)cccc21.
What is the InChIKey of trans-(1R,2R)-2-[[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is IRVLBHJWYCNCTL-FXPVBKGRSA-N. The full InChI is InChI=1S/C14H14ClNO4/c15-10-3-1-2-7-11(4-5-20-12(7)10)16-13(17)8-6-9(8)14(18)19/h1-3,8-9,11H,4-6H2,(H,16,17)(H,18,19)/t8-,9-,11-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 295.72 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125119661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).