(3S,7S,8S,9S)-3-(chloroamino)-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one

C18H29ClF3NO4 — CID 90270476

IUPAC(3S,7S,8S,9S)-3-(chloroamino)-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one
SMILESC[C@@H]1OC(=O)[C@@H](NCl)CCC[C@H](OC2CCCC2)[C@H]1OCCCC(F)(F)F
InChIInChI=1S/C18H29ClF3NO4/c1-12-16(25-11-5-10-18(20,21)22)15(27-13-6-2-3-7-13)9-4-8-14(23-19)17(24)26-12/h12-16,23H,2-11H2,1H3/t12-,14-,15-,16-/m0/s1
InChIKeyAZXHSFKIXQTTQM-TUUVXOQKSA-N
MW415.88 g/mol
LogP4.27
Rot. Bonds7

About (3S,7S,8S,9S)-3-(chloroamino)-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one

(3S,7S,8S,9S)-3-(chloroamino)-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one (PubChem CID 90270476) has the molecular formula C18H29ClF3NO4 and a molecular weight of 415.88 g/mol. Its IUPAC name is (3S,7S,8S,9S)-3-(chloroamino)-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one.

Molecular Properties

Compound Name(3S,7S,8S,9S)-3-(chloroamino)-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one
PubChem CID90270476
Molecular FormulaC18H29ClF3NO4
Molecular Weight415.88 g/mol
Exact Mass415.17
IUPAC Name(3S,7S,8S,9S)-3-(chloroamino)-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one
SMILESC[C@@H]1OC(=O)[C@@H](NCl)CCC[C@H](OC2CCCC2)[C@H]1OCCCC(F)(F)F
InChIInChI=1S/C18H29ClF3NO4/c1-12-16(25-11-5-10-18(20,21)22)15(27-13-6-2-3-7-13)9-4-8-14(23-19)17(24)26-12/h12-16,23H,2-11H2,1H3/t12-,14-,15-,16-/m0/s1
InChIKeyAZXHSFKIXQTTQM-TUUVXOQKSA-N
XLogP4.27
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S,9S)-3-(chloroamino)-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one?
The IUPAC name of (3S,7S,8S,9S)-3-(chloroamino)-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one (CID 90270476) is (3S,7S,8S,9S)-3-(chloroamino)-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one.
What is the SMILES notation for (3S,7S,8S,9S)-3-(chloroamino)-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one?
The canonical SMILES for (3S,7S,8S,9S)-3-(chloroamino)-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one is C[C@@H]1OC(=O)[C@@H](NCl)CCC[C@H](OC2CCCC2)[C@H]1OCCCC(F)(F)F.
What is the InChIKey of (3S,7S,8S,9S)-3-(chloroamino)-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one?
The InChIKey is AZXHSFKIXQTTQM-TUUVXOQKSA-N. The full InChI is InChI=1S/C18H29ClF3NO4/c1-12-16(25-11-5-10-18(20,21)22)15(27-13-6-2-3-7-13)9-4-8-14(23-19)17(24)26-12/h12-16,23H,2-11H2,1H3/t12-,14-,15-,16-/m0/s1.
What are the key properties of (3S,7S,8S,9S)-3-(chloroamino)-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one?
(3S,7S,8S,9S)-3-(chloroamino)-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one has a molecular weight of 415.88 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S,9S)-3-(chloroamino)-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one is sourced from PubChem (CID 90270476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).