4-[[[2-methyl-1-(2-methylpropoxy)propoxy]carbonylamino]methyl]cyclohexane-1-carboxylic acid

C17H31NO5 — CID 174548549

IUPAC4-[[[2-methyl-1-(2-methylpropoxy)propoxy]carbonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)COC(OC(=O)NCC1CCC(C(=O)O)CC1)C(C)C
InChIInChI=1S/C17H31NO5/c1-11(2)10-22-16(12(3)4)23-17(21)18-9-13-5-7-14(8-6-13)15(19)20/h11-14,16H,5-10H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyMNIAQHIQQXXHNV-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.26
Rot. Bonds8

About 4-[[[2-methyl-1-(2-methylpropoxy)propoxy]carbonylamino]methyl]cyclohexane-1-carboxylic acid

4-[[[2-methyl-1-(2-methylpropoxy)propoxy]carbonylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 174548549) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is 4-[[[2-methyl-1-(2-methylpropoxy)propoxy]carbonylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-methyl-1-(2-methylpropoxy)propoxy]carbonylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID174548549
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Name4-[[[2-methyl-1-(2-methylpropoxy)propoxy]carbonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)COC(OC(=O)NCC1CCC(C(=O)O)CC1)C(C)C
InChIInChI=1S/C17H31NO5/c1-11(2)10-22-16(12(3)4)23-17(21)18-9-13-5-7-14(8-6-13)15(19)20/h11-14,16H,5-10H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyMNIAQHIQQXXHNV-UHFFFAOYSA-N
XLogP3.26
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(2-methylpropoxy)propoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 174548547
[1-(cyclohexylmethylcarbamoyloxy)-2-methylpropyl] cyclohexanecarboxylate
CID 68568677
4-[[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 81037703
4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79526469
4-[(2-propan-2-yloxyethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532230
4-[(cyclopropanecarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 79525311
4-[[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79525645
4-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79525181
4-[[(2-amino-3-methoxypropanoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 81101967
4-[[(4-amino-2-methylbutanoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 80545198
4-[(3-methoxyprop-1-en-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 142509197
4-[(2-ethylbutylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 104963976

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-methyl-1-(2-methylpropoxy)propoxy]carbonylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[2-methyl-1-(2-methylpropoxy)propoxy]carbonylamino]methyl]cyclohexane-1-carboxylic acid (CID 174548549) is 4-[[[2-methyl-1-(2-methylpropoxy)propoxy]carbonylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[2-methyl-1-(2-methylpropoxy)propoxy]carbonylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[2-methyl-1-(2-methylpropoxy)propoxy]carbonylamino]methyl]cyclohexane-1-carboxylic acid is CC(C)COC(OC(=O)NCC1CCC(C(=O)O)CC1)C(C)C.
What is the InChIKey of 4-[[[2-methyl-1-(2-methylpropoxy)propoxy]carbonylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is MNIAQHIQQXXHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO5/c1-11(2)10-22-16(12(3)4)23-17(21)18-9-13-5-7-14(8-6-13)15(19)20/h11-14,16H,5-10H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 4-[[[2-methyl-1-(2-methylpropoxy)propoxy]carbonylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[[2-methyl-1-(2-methylpropoxy)propoxy]carbonylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 329.44 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-methyl-1-(2-methylpropoxy)propoxy]carbonylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174548549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).