[(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(5R)-5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]propanoate

C17H30N2O3 — CID 24839865

IUPAC[(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(5R)-5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]propanoate
SMILESCC1CC[C@H](C(C)C)[C@@H](OC(=O)CCC2=NO[C@@H](CN)C2)C1
InChIInChI=1S/C17H30N2O3/c1-11(2)15-6-4-12(3)8-16(15)21-17(20)7-5-13-9-14(10-18)22-19-13/h11-12,14-16H,4-10,18H2,1-3H3/t12?,14-,15-,16+/m1/s1
InChIKeyUSALAASHJBUICQ-SJFVDLKVSA-N
MW310.44 g/mol
LogP2.87
Rot. Bonds6

About [(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(5R)-5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]propanoate

[(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(5R)-5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]propanoate (PubChem CID 24839865) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is [(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(5R)-5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]propanoate.

Molecular Properties

Compound Name[(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(5R)-5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]propanoate
PubChem CID24839865
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Name[(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(5R)-5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]propanoate
SMILESCC1CC[C@H](C(C)C)[C@@H](OC(=O)CCC2=NO[C@@H](CN)C2)C1
InChIInChI=1S/C17H30N2O3/c1-11(2)15-6-4-12(3)8-16(15)21-17(20)7-5-13-9-14(10-18)22-19-13/h11-12,14-16H,4-10,18H2,1-3H3/t12?,14-,15-,16+/m1/s1
InChIKeyUSALAASHJBUICQ-SJFVDLKVSA-N
XLogP2.87
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(5R)-5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-aminoacetate;hydrochloride
CID 67305263
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-hydroxybutanoate
CID 134294532
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate
CID 18676664
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate
CID 12738088
bis(bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate);pentanedioic acid
CID 175337786
6-[(5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid
CID 91037889
6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid
CID 59998551

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(5R)-5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]propanoate?
The IUPAC name of [(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(5R)-5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]propanoate (CID 24839865) is [(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(5R)-5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]propanoate.
What is the SMILES notation for [(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(5R)-5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]propanoate?
The canonical SMILES for [(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(5R)-5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]propanoate is CC1CC[C@H](C(C)C)[C@@H](OC(=O)CCC2=NO[C@@H](CN)C2)C1.
What is the InChIKey of [(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(5R)-5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]propanoate?
The InChIKey is USALAASHJBUICQ-SJFVDLKVSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-11(2)15-6-4-12(3)8-16(15)21-17(20)7-5-13-9-14(10-18)22-19-13/h11-12,14-16H,4-10,18H2,1-3H3/t12?,14-,15-,16+/m1/s1.
What are the key properties of [(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(5R)-5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]propanoate?
[(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(5R)-5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]propanoate has a molecular weight of 310.44 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(5R)-5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]propanoate is sourced from PubChem (CID 24839865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).