(1R,3S,4S)-1-amino-2-ethyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid

C14H25NO5 — CID 67186960

IUPAC(1R,3S,4S)-1-amino-2-ethyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCCC1[C@H](C(=O)OC(C)(C)C)[C@@H](O)CC[C@]1(N)C(=O)O
InChIInChI=1S/C14H25NO5/c1-5-8-10(11(17)20-13(2,3)4)9(16)6-7-14(8,15)12(18)19/h8-10,16H,5-7,15H2,1-4H3,(H,18,19)/t8?,9-,10-,14+/m0/s1
InChIKeyYOMPEBMQWMMTNA-RVEKLTCUSA-N
MW287.36 g/mol
LogP0.91
Rot. Bonds3

About (1R,3S,4S)-1-amino-2-ethyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid

(1R,3S,4S)-1-amino-2-ethyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 67186960) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is (1R,3S,4S)-1-amino-2-ethyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4S)-1-amino-2-ethyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID67186960
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Name(1R,3S,4S)-1-amino-2-ethyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCCC1[C@H](C(=O)OC(C)(C)C)[C@@H](O)CC[C@]1(N)C(=O)O
InChIInChI=1S/C14H25NO5/c1-5-8-10(11(17)20-13(2,3)4)9(16)6-7-14(8,15)12(18)19/h8-10,16H,5-7,15H2,1-4H3,(H,18,19)/t8?,9-,10-,14+/m0/s1
InChIKeyYOMPEBMQWMMTNA-RVEKLTCUSA-N
XLogP0.91
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-1-amino-2-ethyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1S,3R)-1-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 69457377
trans-tert-butyl (1R,2R)-1-amino-2-ethylcyclohexane-1-carboxylate
CID 125426213
1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate
CID 118208088
4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983945
1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 57009798
6-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2.5]octane-6-carboxylic acid
CID 67007096
6-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2,3,5-tricarboxylic acid
CID 90106539
1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 66984653
1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxycyclopentane-1-carboxylic acid
CID 69042568
tert-butyl cyclopropanecarboxylate
CID 157212632
1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 115050658
tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate
CID 101004944

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-1-amino-2-ethyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1R,3S,4S)-1-amino-2-ethyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid (CID 67186960) is (1R,3S,4S)-1-amino-2-ethyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,3S,4S)-1-amino-2-ethyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,3S,4S)-1-amino-2-ethyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid is CCC1[C@H](C(=O)OC(C)(C)C)[C@@H](O)CC[C@]1(N)C(=O)O.
What is the InChIKey of (1R,3S,4S)-1-amino-2-ethyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is YOMPEBMQWMMTNA-RVEKLTCUSA-N. The full InChI is InChI=1S/C14H25NO5/c1-5-8-10(11(17)20-13(2,3)4)9(16)6-7-14(8,15)12(18)19/h8-10,16H,5-7,15H2,1-4H3,(H,18,19)/t8?,9-,10-,14+/m0/s1.
What are the key properties of (1R,3S,4S)-1-amino-2-ethyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid?
(1R,3S,4S)-1-amino-2-ethyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 0.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-1-amino-2-ethyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67186960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).