(2-methyl-2-adamantyl) 3-morpholin-4-ylpropanoate

C18H29NO3 — CID 59204098

IUPAC(2-methyl-2-adamantyl) 3-morpholin-4-ylpropanoate
SMILESCC1(OC(=O)CCN2CCOCC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H29NO3/c1-18(15-9-13-8-14(11-15)12-16(18)10-13)22-17(20)2-3-19-4-6-21-7-5-19/h13-16H,2-12H2,1H3
InChIKeyVDHNACMRZRKFCN-UHFFFAOYSA-N
MW307.43 g/mol
LogP2.47
Rot. Bonds4

About (2-methyl-2-adamantyl) 3-morpholin-4-ylpropanoate

(2-methyl-2-adamantyl) 3-morpholin-4-ylpropanoate (PubChem CID 59204098) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 3-morpholin-4-ylpropanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 3-morpholin-4-ylpropanoate
PubChem CID59204098
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name(2-methyl-2-adamantyl) 3-morpholin-4-ylpropanoate
SMILESCC1(OC(=O)CCN2CCOCC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H29NO3/c1-18(15-9-13-8-14(11-15)12-16(18)10-13)22-17(20)2-3-19-4-6-21-7-5-19/h13-16H,2-12H2,1H3
InChIKeyVDHNACMRZRKFCN-UHFFFAOYSA-N
XLogP2.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methyl-2-adamantyl) 2-chloroacetate
CID 10332006
hydroxymethyl 3-morpholin-4-ylpropanoate
CID 166468401
3-morpholin-4-ylpropanoyl chloride
CID 18967893
3-morpholin-4-ylpropanoyl chloride;hydrochloride
CID 19856369
[2,2-bis[3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propanoyloxymethyl]-3-[3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoyloxy]propyl] 3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoate
CID 102466071
phenyl 3-morpholin-4-ylpropanoate
CID 12036172
2-(dimethylamino)ethyl 3-morpholin-4-ylpropanoate
CID 21449218
tert-butyl 3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]propanoate
CID 56800818
tetradecyl 3-morpholin-4-ylpropanoate
CID 59204007
chloro (2-methyl-2-adamantyl) carbonate
CID 166021529
methyl 3-[4-(oxan-4-yl)piperidin-1-yl]propanoate
CID 86769727
3-morpholin-4-yl-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanamide
CID 6347575

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 3-morpholin-4-ylpropanoate?
The IUPAC name of (2-methyl-2-adamantyl) 3-morpholin-4-ylpropanoate (CID 59204098) is (2-methyl-2-adamantyl) 3-morpholin-4-ylpropanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 3-morpholin-4-ylpropanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 3-morpholin-4-ylpropanoate is CC1(OC(=O)CCN2CCOCC2)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 3-morpholin-4-ylpropanoate?
The InChIKey is VDHNACMRZRKFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-18(15-9-13-8-14(11-15)12-16(18)10-13)22-17(20)2-3-19-4-6-21-7-5-19/h13-16H,2-12H2,1H3.
What are the key properties of (2-methyl-2-adamantyl) 3-morpholin-4-ylpropanoate?
(2-methyl-2-adamantyl) 3-morpholin-4-ylpropanoate has a molecular weight of 307.43 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 3-morpholin-4-ylpropanoate is sourced from PubChem (CID 59204098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).