methyl (2S)-2-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-3-methylbutanoate

C17H26BrNO3 — CID 19564429

IUPACmethyl (2S)-2-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)C(C)C
InChIInChI=1S/C17H26BrNO3/c1-10(2)13(14(20)22-3)19-15(21)16-5-11-4-12(6-16)8-17(18,7-11)9-16/h10-13H,4-9H2,1-3H3,(H,19,21)/t11-,12-,13-,16?,17?/m0/s1
InChIKeyCQRSESDYJOKNHV-WJKSHOGISA-N
MW372.30 g/mol
LogP3.03
Rot. Bonds4

About methyl (2S)-2-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-3-methylbutanoate (PubChem CID 19564429) has the molecular formula C17H26BrNO3 and a molecular weight of 372.30 g/mol. Its IUPAC name is methyl (2S)-2-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-3-methylbutanoate
PubChem CID19564429
Molecular FormulaC17H26BrNO3
Molecular Weight372.30 g/mol
Exact Mass371.11
IUPAC Namemethyl (2S)-2-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)C(C)C
InChIInChI=1S/C17H26BrNO3/c1-10(2)13(14(20)22-3)19-15(21)16-5-11-4-12(6-16)8-17(18,7-11)9-16/h10-13H,4-9H2,1-3H3,(H,19,21)/t11-,12-,13-,16?,17?/m0/s1
InChIKeyCQRSESDYJOKNHV-WJKSHOGISA-N
XLogP3.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-3-methylbutanoate (CID 19564429) is methyl (2S)-2-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-3-methylbutanoate?
The InChIKey is CQRSESDYJOKNHV-WJKSHOGISA-N. The full InChI is InChI=1S/C17H26BrNO3/c1-10(2)13(14(20)22-3)19-15(21)16-5-11-4-12(6-16)8-17(18,7-11)9-16/h10-13H,4-9H2,1-3H3,(H,19,21)/t11-,12-,13-,16?,17?/m0/s1.
What are the key properties of methyl (2S)-2-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-3-methylbutanoate has a molecular weight of 372.30 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 19564429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).