methyl hypochlorite;2-phenyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine

C19H29BClNO3 — CID 142596368

IUPACmethyl hypochlorite;2-phenyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
SMILESCC1(C)C2CC1[C@]1(C)OB(C(N)Cc3ccccc3)O[C@@H]1C2.COCl
InChIInChI=1S/C18H26BNO2.CH3ClO/c1-17(2)13-10-14(17)18(3)15(11-13)21-19(22-18)16(20)9-12-7-5-4-6-8-12;1-3-2/h4-8,13-16H,9-11,20H2,1-3H3;1H3/t13?,14?,15-,16?,18+;/m1./s1
InChIKeyXKCWOPSDSKODFR-VVGWBAGDSA-N
MW365.71 g/mol
LogP3.61
Rot. Bonds3

About methyl hypochlorite;2-phenyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine

methyl hypochlorite;2-phenyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine (PubChem CID 142596368) has the molecular formula C19H29BClNO3 and a molecular weight of 365.71 g/mol. Its IUPAC name is methyl hypochlorite;2-phenyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine.

Molecular Properties

Compound Namemethyl hypochlorite;2-phenyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
PubChem CID142596368
Molecular FormulaC19H29BClNO3
Molecular Weight365.71 g/mol
Exact Mass365.19
IUPAC Namemethyl hypochlorite;2-phenyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
SMILESCC1(C)C2CC1[C@]1(C)OB(C(N)Cc3ccccc3)O[C@@H]1C2.COCl
InChIInChI=1S/C18H26BNO2.CH3ClO/c1-17(2)13-10-14(17)18(3)15(11-13)21-19(22-18)16(20)9-12-7-5-4-6-8-12;1-3-2/h4-8,13-16H,9-11,20H2,1-3H3;1H3/t13?,14?,15-,16?,18+;/m1./s1
InChIKeyXKCWOPSDSKODFR-VVGWBAGDSA-N
XLogP3.61
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.71
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl hypochlorite;2-phenyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine with MolForge

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Related Compounds

(1R)-2-phenyl-1-[(1R,2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 122130654
2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 57358170
3-phenyl-1-[(1S,2S,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
CID 164889520
2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 140861701
(S)-phenyl-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanamine
CID 71773542
(S)-phenyl-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanamine
CID 122130235
1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 59093007
(1R)-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 58021886
(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 134853728
2-amino-6-cyclopropyl-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-3-one
CID 159474852
(2S)-2-[[(1S)-3-methyl-1-[(1S,2S,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-phenylpropanoic acid
CID 90046288
(2S)-2-amino-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-3-phenylpropanamide
CID 53354421

Frequently Asked Questions

What is the IUPAC name of methyl hypochlorite;2-phenyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
The IUPAC name of methyl hypochlorite;2-phenyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine (CID 142596368) is methyl hypochlorite;2-phenyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine.
What is the SMILES notation for methyl hypochlorite;2-phenyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
The canonical SMILES for methyl hypochlorite;2-phenyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine is CC1(C)C2CC1[C@]1(C)OB(C(N)Cc3ccccc3)O[C@@H]1C2.COCl.
What is the InChIKey of methyl hypochlorite;2-phenyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
The InChIKey is XKCWOPSDSKODFR-VVGWBAGDSA-N. The full InChI is InChI=1S/C18H26BNO2.CH3ClO/c1-17(2)13-10-14(17)18(3)15(11-13)21-19(22-18)16(20)9-12-7-5-4-6-8-12;1-3-2/h4-8,13-16H,9-11,20H2,1-3H3;1H3/t13?,14?,15-,16?,18+;/m1./s1.
What are the key properties of methyl hypochlorite;2-phenyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
methyl hypochlorite;2-phenyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine has a molecular weight of 365.71 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hypochlorite;2-phenyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine is sourced from PubChem (CID 142596368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).