(3aS,6R,6aR)-1-[1-(cyclopropylmethyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C18H29N3O4S — CID 10862702

IUPAC(3aS,6R,6aR)-1-[1-(cyclopropylmethyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)C3CN(CC4CC4)C3)[C@H]12
InChIInChI=1S/C18H29N3O4S/c1-11(2)15-16-14(21(18(15)23)26(3,24)25)6-7-20(16)17(22)13-9-19(10-13)8-12-4-5-12/h11-16H,4-10H2,1-3H3/t14-,15+,16-/m0/s1
InChIKeySFEUZOGDFNHXQL-XHSDSOJGSA-N
MW383.51 g/mol
LogP0.37
Rot. Bonds5

About (3aS,6R,6aR)-1-[1-(cyclopropylmethyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6R,6aR)-1-[1-(cyclopropylmethyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 10862702) has the molecular formula C18H29N3O4S and a molecular weight of 383.51 g/mol. Its IUPAC name is (3aS,6R,6aR)-1-[1-(cyclopropylmethyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-1-[1-(cyclopropylmethyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID10862702
Molecular FormulaC18H29N3O4S
Molecular Weight383.51 g/mol
Exact Mass383.19
IUPAC Name(3aS,6R,6aR)-1-[1-(cyclopropylmethyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)C3CN(CC4CC4)C3)[C@H]12
InChIInChI=1S/C18H29N3O4S/c1-11(2)15-16-14(21(18(15)23)26(3,24)25)6-7-20(16)17(22)13-9-19(10-13)8-12-4-5-12/h11-16H,4-10H2,1-3H3/t14-,15+,16-/m0/s1
InChIKeySFEUZOGDFNHXQL-XHSDSOJGSA-N
XLogP0.37
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6R,6aR)-1-[1-(cyclopropylmethyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-1-[1-(cyclopropylmethyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6R,6aR)-1-[1-(cyclopropylmethyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 10862702) is (3aS,6R,6aR)-1-[1-(cyclopropylmethyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6R,6aR)-1-[1-(cyclopropylmethyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6R,6aR)-1-[1-(cyclopropylmethyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)C3CN(CC4CC4)C3)[C@H]12.
What is the InChIKey of (3aS,6R,6aR)-1-[1-(cyclopropylmethyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is SFEUZOGDFNHXQL-XHSDSOJGSA-N. The full InChI is InChI=1S/C18H29N3O4S/c1-11(2)15-16-14(21(18(15)23)26(3,24)25)6-7-20(16)17(22)13-9-19(10-13)8-12-4-5-12/h11-16H,4-10H2,1-3H3/t14-,15+,16-/m0/s1.
What are the key properties of (3aS,6R,6aR)-1-[1-(cyclopropylmethyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6R,6aR)-1-[1-(cyclopropylmethyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 383.51 g/mol, XLogP of 0.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-1-[1-(cyclopropylmethyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 10862702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).