2,2-diamino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C7H15N3O2 — CID 126732263

IUPAC2,2-diamino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESNC(N)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C7H15N3O2/c8-6(9)7(12)10-3-1-2-5(10)4-11/h5-6,11H,1-4,8-9H2/t5-/m0/s1
InChIKeyDEPTXFIRPQZSRX-YFKPBYRVSA-N
MW173.22 g/mol
LogP-1.79
Rot. Bonds2

About 2,2-diamino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2,2-diamino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 126732263) has the molecular formula C7H15N3O2 and a molecular weight of 173.22 g/mol. Its IUPAC name is 2,2-diamino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2-diamino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID126732263
Molecular FormulaC7H15N3O2
Molecular Weight173.22 g/mol
Exact Mass173.12
IUPAC Name2,2-diamino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESNC(N)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C7H15N3O2/c8-6(9)7(12)10-3-1-2-5(10)4-11/h5-6,11H,1-4,8-9H2/t5-/m0/s1
InChIKeyDEPTXFIRPQZSRX-YFKPBYRVSA-N
XLogP-1.79
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 79013261
3-amino-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanamide
CID 107218030
2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 68920514
2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 61409806
2-chloro-2-fluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 166427885
(2R)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 45084222
(2R)-2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-3-methylbutan-1-one
CID 104891495
2-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 107217806
(2R,3R)-2,3,4-trihydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 70927936
2-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one
CID 107217915
(2R)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 61409346
(2S)-2-amino-1-[2-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one
CID 61155952

Frequently Asked Questions

What is the IUPAC name of 2,2-diamino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2,2-diamino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 126732263) is 2,2-diamino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2,2-diamino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2,2-diamino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is NC(N)C(=O)N1CCC[C@H]1CO.
What is the InChIKey of 2,2-diamino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is DEPTXFIRPQZSRX-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H15N3O2/c8-6(9)7(12)10-3-1-2-5(10)4-11/h5-6,11H,1-4,8-9H2/t5-/m0/s1.
What are the key properties of 2,2-diamino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2,2-diamino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 173.22 g/mol, XLogP of -1.79, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diamino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 126732263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).