methyl 4-[[1-(aminomethyl)cyclopropyl]carbamoyl]adamantane-1-carboxylate

C17H26N2O3 — CID 140681276

IUPACmethyl 4-[[1-(aminomethyl)cyclopropyl]carbamoyl]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(C1)C(C(=O)NC1(CN)CC1)C(C3)C2
InChIInChI=1S/C17H26N2O3/c1-22-15(21)16-6-10-4-11(7-16)13(12(5-10)8-16)14(20)19-17(9-18)2-3-17/h10-13H,2-9,18H2,1H3,(H,19,20)
InChIKeyVBPGHSVHHQUZTN-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.21
Rot. Bonds4

About methyl 4-[[1-(aminomethyl)cyclopropyl]carbamoyl]adamantane-1-carboxylate

methyl 4-[[1-(aminomethyl)cyclopropyl]carbamoyl]adamantane-1-carboxylate (PubChem CID 140681276) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is methyl 4-[[1-(aminomethyl)cyclopropyl]carbamoyl]adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-(aminomethyl)cyclopropyl]carbamoyl]adamantane-1-carboxylate
PubChem CID140681276
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Namemethyl 4-[[1-(aminomethyl)cyclopropyl]carbamoyl]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(C1)C(C(=O)NC1(CN)CC1)C(C3)C2
InChIInChI=1S/C17H26N2O3/c1-22-15(21)16-6-10-4-11(7-16)13(12(5-10)8-16)14(20)19-17(9-18)2-3-17/h10-13H,2-9,18H2,1H3,(H,19,20)
InChIKeyVBPGHSVHHQUZTN-UHFFFAOYSA-N
XLogP1.21
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(aminomethyl)cyclopropyl]carbamoyl]adamantane-1-carboxylate?
The IUPAC name of methyl 4-[[1-(aminomethyl)cyclopropyl]carbamoyl]adamantane-1-carboxylate (CID 140681276) is methyl 4-[[1-(aminomethyl)cyclopropyl]carbamoyl]adamantane-1-carboxylate.
What is the SMILES notation for methyl 4-[[1-(aminomethyl)cyclopropyl]carbamoyl]adamantane-1-carboxylate?
The canonical SMILES for methyl 4-[[1-(aminomethyl)cyclopropyl]carbamoyl]adamantane-1-carboxylate is COC(=O)C12CC3CC(C1)C(C(=O)NC1(CN)CC1)C(C3)C2.
What is the InChIKey of methyl 4-[[1-(aminomethyl)cyclopropyl]carbamoyl]adamantane-1-carboxylate?
The InChIKey is VBPGHSVHHQUZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-22-15(21)16-6-10-4-11(7-16)13(12(5-10)8-16)14(20)19-17(9-18)2-3-17/h10-13H,2-9,18H2,1H3,(H,19,20).
What are the key properties of methyl 4-[[1-(aminomethyl)cyclopropyl]carbamoyl]adamantane-1-carboxylate?
methyl 4-[[1-(aminomethyl)cyclopropyl]carbamoyl]adamantane-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(aminomethyl)cyclopropyl]carbamoyl]adamantane-1-carboxylate is sourced from PubChem (CID 140681276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).