(6S)-1-chloro-3-(cyclopropylmethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid

C14H18ClN3O3 — CID 90920508

IUPAC(6S)-1-chloro-3-(cyclopropylmethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESCC1(C)C[C@@H](C(=O)O)n2c1c(Cl)nc(NCC1CC1)c2=O
InChIInChI=1S/C14H18ClN3O3/c1-14(2)5-8(13(20)21)18-9(14)10(15)17-11(12(18)19)16-6-7-3-4-7/h7-8H,3-6H2,1-2H3,(H,16,17)(H,20,21)/t8-/m0/s1
InChIKeyTWVVHOKIZKQXHI-QMMMGPOBSA-N
MW311.77 g/mol
LogP2.03
Rot. Bonds4

About (6S)-1-chloro-3-(cyclopropylmethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid

(6S)-1-chloro-3-(cyclopropylmethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (PubChem CID 90920508) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is (6S)-1-chloro-3-(cyclopropylmethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-1-chloro-3-(cyclopropylmethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
PubChem CID90920508
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name(6S)-1-chloro-3-(cyclopropylmethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESCC1(C)C[C@@H](C(=O)O)n2c1c(Cl)nc(NCC1CC1)c2=O
InChIInChI=1S/C14H18ClN3O3/c1-14(2)5-8(13(20)21)18-9(14)10(15)17-11(12(18)19)16-6-7-3-4-7/h7-8H,3-6H2,1-2H3,(H,16,17)(H,20,21)/t8-/m0/s1
InChIKeyTWVVHOKIZKQXHI-QMMMGPOBSA-N
XLogP2.03
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-chloro-3-(cyclopropylmethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The IUPAC name of (6S)-1-chloro-3-(cyclopropylmethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (CID 90920508) is (6S)-1-chloro-3-(cyclopropylmethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for (6S)-1-chloro-3-(cyclopropylmethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The canonical SMILES for (6S)-1-chloro-3-(cyclopropylmethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is CC1(C)C[C@@H](C(=O)O)n2c1c(Cl)nc(NCC1CC1)c2=O.
What is the InChIKey of (6S)-1-chloro-3-(cyclopropylmethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The InChIKey is TWVVHOKIZKQXHI-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-14(2)5-8(13(20)21)18-9(14)10(15)17-11(12(18)19)16-6-7-3-4-7/h7-8H,3-6H2,1-2H3,(H,16,17)(H,20,21)/t8-/m0/s1.
What are the key properties of (6S)-1-chloro-3-(cyclopropylmethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
(6S)-1-chloro-3-(cyclopropylmethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid has a molecular weight of 311.77 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-chloro-3-(cyclopropylmethylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 90920508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).