1-adamantyl 2-aminoheptanoate;[1-(1-adamantyloxy)-1-oxoheptan-2-yl]carbamic acid

C35H58N2O6 — CID 173281361

IUPAC1-adamantyl 2-aminoheptanoate;[1-(1-adamantyloxy)-1-oxoheptan-2-yl]carbamic acid
SMILESCCCCCC(N)C(=O)OC12CC3CC(CC(C3)C1)C2.CCCCCC(NC(=O)O)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29NO4.C17H29NO2/c1-2-3-4-5-15(19-17(21)22)16(20)23-18-9-12-6-13(10-18)8-14(7-12)11-18;1-2-3-4-5-15(18)16(19)20-17-9-12-6-13(10-17)8-14(7-12)11-17/h12-15,19H,2-11H2,1H3,(H,21,22);12-15H,2-11,18H2,1H3
InChIKeyUYRYJTNMYVEAEA-UHFFFAOYSA-N
MW602.86 g/mol
LogP7.12
Rot. Bonds13

About 1-adamantyl 2-aminoheptanoate;[1-(1-adamantyloxy)-1-oxoheptan-2-yl]carbamic acid

1-adamantyl 2-aminoheptanoate;[1-(1-adamantyloxy)-1-oxoheptan-2-yl]carbamic acid (PubChem CID 173281361) has the molecular formula C35H58N2O6 and a molecular weight of 602.86 g/mol. Its IUPAC name is 1-adamantyl 2-aminoheptanoate;[1-(1-adamantyloxy)-1-oxoheptan-2-yl]carbamic acid.

Molecular Properties

Compound Name1-adamantyl 2-aminoheptanoate;[1-(1-adamantyloxy)-1-oxoheptan-2-yl]carbamic acid
PubChem CID173281361
Molecular FormulaC35H58N2O6
Molecular Weight602.86 g/mol
Exact Mass602.43
IUPAC Name1-adamantyl 2-aminoheptanoate;[1-(1-adamantyloxy)-1-oxoheptan-2-yl]carbamic acid
SMILESCCCCCC(N)C(=O)OC12CC3CC(CC(C3)C1)C2.CCCCCC(NC(=O)O)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29NO4.C17H29NO2/c1-2-3-4-5-15(19-17(21)22)16(20)23-18-9-12-6-13(10-18)8-14(7-12)11-18;1-2-3-4-5-15(18)16(19)20-17-9-12-6-13(10-17)8-14(7-12)11-17/h12-15,19H,2-11H2,1H3,(H,21,22);12-15H,2-11,18H2,1H3
InChIKeyUYRYJTNMYVEAEA-UHFFFAOYSA-N
XLogP7.12
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.86
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-oxo-1-pentoxyheptan-2-yl)carbamic acid;pentyl 2-aminoheptanoate
CID 173281200
(1-hexadecoxy-1-oxohexan-2-yl)carbamic acid;hexadecyl 2-aminohexanoate
CID 173280912
(1-heptoxy-1-oxohexan-2-yl)carbamic acid;heptyl 2-aminohexanoate
CID 173281378
(1-octoxy-1-oxoheptan-2-yl)carbamic acid
CID 21259369
1-bicyclo[2.2.1]heptanyl 2-methyloctanoate
CID 175460609
methyl (2S)-2-aminotridecanoate
CID 88583666
methyl 2-aminononadecanoate
CID 140839745
methyl 2-aminoheptadecanoate
CID 140839752
1-adamantyl 3-oxooctadecanoate
CID 175526867
2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid
CID 121291203
1-aminohexylcarbamic acid
CID 19696912
N-heptan-2-yladamantane-1-carboxamide
CID 4093732

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2-aminoheptanoate;[1-(1-adamantyloxy)-1-oxoheptan-2-yl]carbamic acid?
The IUPAC name of 1-adamantyl 2-aminoheptanoate;[1-(1-adamantyloxy)-1-oxoheptan-2-yl]carbamic acid (CID 173281361) is 1-adamantyl 2-aminoheptanoate;[1-(1-adamantyloxy)-1-oxoheptan-2-yl]carbamic acid.
What is the SMILES notation for 1-adamantyl 2-aminoheptanoate;[1-(1-adamantyloxy)-1-oxoheptan-2-yl]carbamic acid?
The canonical SMILES for 1-adamantyl 2-aminoheptanoate;[1-(1-adamantyloxy)-1-oxoheptan-2-yl]carbamic acid is CCCCCC(N)C(=O)OC12CC3CC(CC(C3)C1)C2.CCCCCC(NC(=O)O)C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl 2-aminoheptanoate;[1-(1-adamantyloxy)-1-oxoheptan-2-yl]carbamic acid?
The InChIKey is UYRYJTNMYVEAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4.C17H29NO2/c1-2-3-4-5-15(19-17(21)22)16(20)23-18-9-12-6-13(10-18)8-14(7-12)11-18;1-2-3-4-5-15(18)16(19)20-17-9-12-6-13(10-17)8-14(7-12)11-17/h12-15,19H,2-11H2,1H3,(H,21,22);12-15H,2-11,18H2,1H3.
What are the key properties of 1-adamantyl 2-aminoheptanoate;[1-(1-adamantyloxy)-1-oxoheptan-2-yl]carbamic acid?
1-adamantyl 2-aminoheptanoate;[1-(1-adamantyloxy)-1-oxoheptan-2-yl]carbamic acid has a molecular weight of 602.86 g/mol, XLogP of 7.12, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2-aminoheptanoate;[1-(1-adamantyloxy)-1-oxoheptan-2-yl]carbamic acid is sourced from PubChem (CID 173281361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).