(4S,5S)-5-(hydroxymethyl)-4-(propan-2-ylamino)pyrrolidin-2-one

C8H16N2O2 — CID 139038054

IUPAC(4S,5S)-5-(hydroxymethyl)-4-(propan-2-ylamino)pyrrolidin-2-one
SMILESCC(C)N[C@H]1CC(=O)N[C@@H]1CO
InChIInChI=1S/C8H16N2O2/c1-5(2)9-6-3-8(12)10-7(6)4-11/h5-7,9,11H,3-4H2,1-2H3,(H,10,12)/t6-,7+/m0/s1
InChIKeyTXXUBUHPUOEFLK-NKWVEPMBSA-N
MW172.23 g/mol
LogP-0.77
Rot. Bonds3

About (4S,5S)-5-(hydroxymethyl)-4-(propan-2-ylamino)pyrrolidin-2-one

(4S,5S)-5-(hydroxymethyl)-4-(propan-2-ylamino)pyrrolidin-2-one (PubChem CID 139038054) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is (4S,5S)-5-(hydroxymethyl)-4-(propan-2-ylamino)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-(hydroxymethyl)-4-(propan-2-ylamino)pyrrolidin-2-one
PubChem CID139038054
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name(4S,5S)-5-(hydroxymethyl)-4-(propan-2-ylamino)pyrrolidin-2-one
SMILESCC(C)N[C@H]1CC(=O)N[C@@H]1CO
InChIInChI=1S/C8H16N2O2/c1-5(2)9-6-3-8(12)10-7(6)4-11/h5-7,9,11H,3-4H2,1-2H3,(H,10,12)/t6-,7+/m0/s1
InChIKeyTXXUBUHPUOEFLK-NKWVEPMBSA-N
XLogP-0.77
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(hydroxymethyl)-4-(propan-2-ylamino)pyrrolidin-2-one?
The IUPAC name of (4S,5S)-5-(hydroxymethyl)-4-(propan-2-ylamino)pyrrolidin-2-one (CID 139038054) is (4S,5S)-5-(hydroxymethyl)-4-(propan-2-ylamino)pyrrolidin-2-one.
What is the SMILES notation for (4S,5S)-5-(hydroxymethyl)-4-(propan-2-ylamino)pyrrolidin-2-one?
The canonical SMILES for (4S,5S)-5-(hydroxymethyl)-4-(propan-2-ylamino)pyrrolidin-2-one is CC(C)N[C@H]1CC(=O)N[C@@H]1CO.
What is the InChIKey of (4S,5S)-5-(hydroxymethyl)-4-(propan-2-ylamino)pyrrolidin-2-one?
The InChIKey is TXXUBUHPUOEFLK-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-5(2)9-6-3-8(12)10-7(6)4-11/h5-7,9,11H,3-4H2,1-2H3,(H,10,12)/t6-,7+/m0/s1.
What are the key properties of (4S,5S)-5-(hydroxymethyl)-4-(propan-2-ylamino)pyrrolidin-2-one?
(4S,5S)-5-(hydroxymethyl)-4-(propan-2-ylamino)pyrrolidin-2-one has a molecular weight of 172.23 g/mol, XLogP of -0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(hydroxymethyl)-4-(propan-2-ylamino)pyrrolidin-2-one is sourced from PubChem (CID 139038054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).