(3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate

C14H21NO4 — CID 18283851

IUPAC(3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate
SMILESNC(=O)CCOC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C14H21NO4/c15-11(16)1-2-19-12(17)13-4-9-3-10(5-13)7-14(18,6-9)8-13/h9-10,18H,1-8H2,(H2,15,16)
InChIKeyITMPGXOURQPKIQ-UHFFFAOYSA-N
MW267.32 g/mol
LogP0.74
Rot. Bonds4

About (3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate

(3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate (PubChem CID 18283851) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name(3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate
PubChem CID18283851
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate
SMILESNC(=O)CCOC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C14H21NO4/c15-11(16)1-2-19-12(17)13-4-9-3-10(5-13)7-14(18,6-9)8-13/h9-10,18H,1-8H2,(H2,15,16)
InChIKeyITMPGXOURQPKIQ-UHFFFAOYSA-N
XLogP0.74
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate
CID 148762586
sodium 1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 86678053
[2-(1-adamantylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 18532833
bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate dichloride
CID 21205610
sulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid
CID 175782295
(3-ethyloxetan-3-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 90221556
1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate
CID 22895668
sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate
CID 59185153
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxyadamantane-1-carboxylate
CID 118892950
(4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate
CID 5006139
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98313870
[2-(4-carbamoylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3894790

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of (3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate (CID 18283851) is (3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for (3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for (3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate is NC(=O)CCOC(=O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate?
The InChIKey is ITMPGXOURQPKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c15-11(16)1-2-19-12(17)13-4-9-3-10(5-13)7-14(18,6-9)8-13/h9-10,18H,1-8H2,(H2,15,16).
What are the key properties of (3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate?
(3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate has a molecular weight of 267.32 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 18283851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).