(2S)-2-chloro-1-[(5R,9S)-9-hydroxy-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one

C11H18ClNO3 — CID 129498595

IUPAC(2S)-2-chloro-1-[(5R,9S)-9-hydroxy-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one
SMILESC[C@H](Cl)C(=O)N1CC[C@@]2(C[C@@H](O)CCO2)C1
InChIInChI=1S/C11H18ClNO3/c1-8(12)10(15)13-4-3-11(7-13)6-9(14)2-5-16-11/h8-9,14H,2-7H2,1H3/t8-,9-,11+/m0/s1
InChIKeyIGXIGCVXDYTCEG-ATZCPNFKSA-N
MW247.72 g/mol
LogP0.76
Rot. Bonds1

About (2S)-2-chloro-1-[(5R,9S)-9-hydroxy-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one

(2S)-2-chloro-1-[(5R,9S)-9-hydroxy-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one (PubChem CID 129498595) has the molecular formula C11H18ClNO3 and a molecular weight of 247.72 g/mol. Its IUPAC name is (2S)-2-chloro-1-[(5R,9S)-9-hydroxy-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-chloro-1-[(5R,9S)-9-hydroxy-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one
PubChem CID129498595
Molecular FormulaC11H18ClNO3
Molecular Weight247.72 g/mol
Exact Mass247.10
IUPAC Name(2S)-2-chloro-1-[(5R,9S)-9-hydroxy-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one
SMILESC[C@H](Cl)C(=O)N1CC[C@@]2(C[C@@H](O)CCO2)C1
InChIInChI=1S/C11H18ClNO3/c1-8(12)10(15)13-4-3-11(7-13)6-9(14)2-5-16-11/h8-9,14H,2-7H2,1H3/t8-,9-,11+/m0/s1
InChIKeyIGXIGCVXDYTCEG-ATZCPNFKSA-N
XLogP0.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-1-[(4S,6S)-4-hydroxy-1-oxa-8-azaspiro[5.5]undecan-8-yl]propan-1-one
CID 129495873
2-chloro-1-(9-hydroxy-6-oxa-2-azaspiro[4.5]decan-2-yl)ethanone
CID 121203773
(2R)-2-chloro-1-[(5R)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one
CID 129494213
1-(4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-4-methylpentan-1-one
CID 110203435
(2R)-2-[(5R,9S)-9-hydroxy-6-oxa-2-azaspiro[4.5]decan-2-yl]butanoic acid
CID 129498148
2-chloro-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 13018232
9-amino-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 121202469
2-chloro-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103881681
2-(2-hydroxyethyl)-6-oxa-2-azaspiro[4.5]decan-9-ol
CID 121203771
(2R)-2-amino-1-[(5R)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one
CID 129499000
4-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboximidamide
CID 121202468
1-(2-azaspiro[4.5]decan-2-yl)-2-chloropropan-1-one
CID 130164939

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-1-[(5R,9S)-9-hydroxy-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one?
The IUPAC name of (2S)-2-chloro-1-[(5R,9S)-9-hydroxy-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one (CID 129498595) is (2S)-2-chloro-1-[(5R,9S)-9-hydroxy-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one.
What is the SMILES notation for (2S)-2-chloro-1-[(5R,9S)-9-hydroxy-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one?
The canonical SMILES for (2S)-2-chloro-1-[(5R,9S)-9-hydroxy-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one is C[C@H](Cl)C(=O)N1CC[C@@]2(C[C@@H](O)CCO2)C1.
What is the InChIKey of (2S)-2-chloro-1-[(5R,9S)-9-hydroxy-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one?
The InChIKey is IGXIGCVXDYTCEG-ATZCPNFKSA-N. The full InChI is InChI=1S/C11H18ClNO3/c1-8(12)10(15)13-4-3-11(7-13)6-9(14)2-5-16-11/h8-9,14H,2-7H2,1H3/t8-,9-,11+/m0/s1.
What are the key properties of (2S)-2-chloro-1-[(5R,9S)-9-hydroxy-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one?
(2S)-2-chloro-1-[(5R,9S)-9-hydroxy-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one has a molecular weight of 247.72 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-1-[(5R,9S)-9-hydroxy-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one is sourced from PubChem (CID 129498595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).