2-[adamantane-1-carbonyloxymethoxycarbonyl(tert-butyl)amino]acetic acid

C19H29NO6 — CID 66674886

IUPAC2-[adamantane-1-carbonyloxymethoxycarbonyl(tert-butyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)OCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H29NO6/c1-18(2,3)20(10-15(21)22)17(24)26-11-25-16(23)19-7-12-4-13(8-19)6-14(5-12)9-19/h12-14H,4-11H2,1-3H3,(H,21,22)
InChIKeyPNXJMSFGLRAKGS-UHFFFAOYSA-N
MW367.44 g/mol
LogP3.03
Rot. Bonds5

About 2-[adamantane-1-carbonyloxymethoxycarbonyl(tert-butyl)amino]acetic acid

2-[adamantane-1-carbonyloxymethoxycarbonyl(tert-butyl)amino]acetic acid (PubChem CID 66674886) has the molecular formula C19H29NO6 and a molecular weight of 367.44 g/mol. Its IUPAC name is 2-[adamantane-1-carbonyloxymethoxycarbonyl(tert-butyl)amino]acetic acid.

Molecular Properties

Compound Name2-[adamantane-1-carbonyloxymethoxycarbonyl(tert-butyl)amino]acetic acid
PubChem CID66674886
Molecular FormulaC19H29NO6
Molecular Weight367.44 g/mol
Exact Mass367.20
IUPAC Name2-[adamantane-1-carbonyloxymethoxycarbonyl(tert-butyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)OCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H29NO6/c1-18(2,3)20(10-15(21)22)17(24)26-11-25-16(23)19-7-12-4-13(8-19)6-14(5-12)9-19/h12-14H,4-11H2,1-3H3,(H,21,22)
InChIKeyPNXJMSFGLRAKGS-UHFFFAOYSA-N
XLogP3.03
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 59185161
[5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate
CID 15476348
3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] adamantane-1-carboxylate
CID 9017841
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372
1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 89089933
2-(dimethylamino)ethyl (3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 98097063
2-(dimethylamino)ethyl tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 2836046
2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 89211255
2-[1-adamantyl(hydroxy)amino]acetic acid
CID 87257505
2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate
CID 89280247
2-fluorobutan-2-yl adamantane-1-carboxylate
CID 158975726

Frequently Asked Questions

What is the IUPAC name of 2-[adamantane-1-carbonyloxymethoxycarbonyl(tert-butyl)amino]acetic acid?
The IUPAC name of 2-[adamantane-1-carbonyloxymethoxycarbonyl(tert-butyl)amino]acetic acid (CID 66674886) is 2-[adamantane-1-carbonyloxymethoxycarbonyl(tert-butyl)amino]acetic acid.
What is the SMILES notation for 2-[adamantane-1-carbonyloxymethoxycarbonyl(tert-butyl)amino]acetic acid?
The canonical SMILES for 2-[adamantane-1-carbonyloxymethoxycarbonyl(tert-butyl)amino]acetic acid is CC(C)(C)N(CC(=O)O)C(=O)OCOC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[adamantane-1-carbonyloxymethoxycarbonyl(tert-butyl)amino]acetic acid?
The InChIKey is PNXJMSFGLRAKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO6/c1-18(2,3)20(10-15(21)22)17(24)26-11-25-16(23)19-7-12-4-13(8-19)6-14(5-12)9-19/h12-14H,4-11H2,1-3H3,(H,21,22).
What are the key properties of 2-[adamantane-1-carbonyloxymethoxycarbonyl(tert-butyl)amino]acetic acid?
2-[adamantane-1-carbonyloxymethoxycarbonyl(tert-butyl)amino]acetic acid has a molecular weight of 367.44 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[adamantane-1-carbonyloxymethoxycarbonyl(tert-butyl)amino]acetic acid is sourced from PubChem (CID 66674886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).