(2S)-2-amino-1-[(5R,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one

C12H21ClN2O — CID 129373047

IUPAC(2S)-2-amino-1-[(5R,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CC[C@]2(CC[C@H](CCl)C2)C1
InChIInChI=1S/C12H21ClN2O/c1-9(14)11(16)15-5-4-12(8-15)3-2-10(6-12)7-13/h9-10H,2-8,14H2,1H3/t9-,10-,12-/m0/s1
InChIKeyBCMKBJRODAOIDH-NHCYSSNCSA-N
MW244.77 g/mol
LogP1.59
Rot. Bonds2

About (2S)-2-amino-1-[(5R,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one

(2S)-2-amino-1-[(5R,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one (PubChem CID 129373047) has the molecular formula C12H21ClN2O and a molecular weight of 244.77 g/mol. Its IUPAC name is (2S)-2-amino-1-[(5R,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(5R,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one
PubChem CID129373047
Molecular FormulaC12H21ClN2O
Molecular Weight244.77 g/mol
Exact Mass244.13
IUPAC Name(2S)-2-amino-1-[(5R,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CC[C@]2(CC[C@H](CCl)C2)C1
InChIInChI=1S/C12H21ClN2O/c1-9(14)11(16)15-5-4-12(8-15)3-2-10(6-12)7-13/h9-10H,2-8,14H2,1H3/t9-,10-,12-/m0/s1
InChIKeyBCMKBJRODAOIDH-NHCYSSNCSA-N
XLogP1.59
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.77
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S)-2-amino-1-[(5R,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one with MolForge

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Related Compounds

(2S)-2-amino-1-[(5R,8R)-8-(aminomethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one
CID 98084168
2-amino-1-[8-(hydroxymethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one
CID 71633303
(2S)-2-amino-1-[(5S,8S)-8-(bromomethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one
CID 129373046
(2S)-2-amino-1-[(5S,8S)-8-amino-2-azaspiro[4.4]nonan-2-yl]propan-1-one
CID 129373055
(2S)-2-amino-1-[(5R,8R)-8-amino-2-azaspiro[4.4]nonan-2-yl]propan-1-one
CID 98084178
2-(2-aminopropanoyl)-2-azaspiro[4.4]nonane-8-carboxylic acid
CID 71633299
(2S)-2-amino-3-methyl-1-[(5S,8R)-8-(sulfanylmethyl)-2-azaspiro[4.4]nonan-2-yl]butan-1-one
CID 98083835
(2R)-2-amino-1-(2-azaspiro[4.4]nonan-2-yl)propan-1-one
CID 130163238
1-[8-(aminomethyl)-2-azaspiro[4.4]nonan-2-yl]ethanone
CID 71628998
(2S)-2-amino-1-[(5R,8R)-8-amino-2-azaspiro[4.4]nonan-2-yl]-3-methylbutan-1-one
CID 98083841
2-[(5R,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]acetic acid
CID 129460684
2-[(5S,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]acetic acid
CID 129460683

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(5R,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[(5R,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one (CID 129373047) is (2S)-2-amino-1-[(5R,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(5R,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(5R,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one is C[C@H](N)C(=O)N1CC[C@]2(CC[C@H](CCl)C2)C1.
What is the InChIKey of (2S)-2-amino-1-[(5R,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one?
The InChIKey is BCMKBJRODAOIDH-NHCYSSNCSA-N. The full InChI is InChI=1S/C12H21ClN2O/c1-9(14)11(16)15-5-4-12(8-15)3-2-10(6-12)7-13/h9-10H,2-8,14H2,1H3/t9-,10-,12-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(5R,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one?
(2S)-2-amino-1-[(5R,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one has a molecular weight of 244.77 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(5R,8S)-8-(chloromethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one is sourced from PubChem (CID 129373047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).