tert-butyl 2-[[(1R,3S)-3-hydroxycyclohexanecarbonyl]amino]-3-methylbutanoate

C16H29NO4 — CID 69439050

IUPACtert-butyl 2-[[(1R,3S)-3-hydroxycyclohexanecarbonyl]amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)[C@@H]1CCC[C@H](O)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-10(2)13(15(20)21-16(3,4)5)17-14(19)11-7-6-8-12(18)9-11/h10-13,18H,6-9H2,1-5H3,(H,17,19)/t11-,12+,13?/m1/s1
InChIKeyJSTWKWIYGBDGQI-OJRHAOMCSA-N
MW299.41 g/mol
LogP2.02
Rot. Bonds4

About tert-butyl 2-[[(1R,3S)-3-hydroxycyclohexanecarbonyl]amino]-3-methylbutanoate

tert-butyl 2-[[(1R,3S)-3-hydroxycyclohexanecarbonyl]amino]-3-methylbutanoate (PubChem CID 69439050) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is tert-butyl 2-[[(1R,3S)-3-hydroxycyclohexanecarbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-[[(1R,3S)-3-hydroxycyclohexanecarbonyl]amino]-3-methylbutanoate
PubChem CID69439050
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nametert-butyl 2-[[(1R,3S)-3-hydroxycyclohexanecarbonyl]amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)[C@@H]1CCC[C@H](O)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-10(2)13(15(20)21-16(3,4)5)17-14(19)11-7-6-8-12(18)9-11/h10-13,18H,6-9H2,1-5H3,(H,17,19)/t11-,12+,13?/m1/s1
InChIKeyJSTWKWIYGBDGQI-OJRHAOMCSA-N
XLogP2.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoate
CID 80707687
tert-butyl (2S)-3-methyl-2-(pyrrolidine-3-carbonylamino)butanoate
CID 175766153
tert-butyl (2R)-3-methyl-2-[(1-methylpyrrolidine-3-carbonyl)amino]butanoate
CID 81003648
tert-butyl 2-[[[(1S,3R)-3-hydroxycyclohexanecarbonyl]amino]methyl]butanoate
CID 69312763
tert-butyl (2R)-3-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoate
CID 103873195
tert-butyl (2R)-3-methyl-2-(thiolane-2-carbonylamino)butanoate
CID 81004182
tert-butyl (2S)-3-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]butanoate
CID 11778633
tert-butyl (2S)-3-methyl-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]butanoate
CID 80703356
tert-butyl (2S)-3-methyl-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]butanoate
CID 103762213
tert-butyl (2R)-3-methyl-2-(pyrrolidine-1-carbonylamino)butanoate
CID 113322495
tert-butyl (2R)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoate
CID 113331473
tert-butyl (2R)-2-[(2-cyclopentylacetyl)amino]-3-methylbutanoate
CID 81003942

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1R,3S)-3-hydroxycyclohexanecarbonyl]amino]-3-methylbutanoate?
The IUPAC name of tert-butyl 2-[[(1R,3S)-3-hydroxycyclohexanecarbonyl]amino]-3-methylbutanoate (CID 69439050) is tert-butyl 2-[[(1R,3S)-3-hydroxycyclohexanecarbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl 2-[[(1R,3S)-3-hydroxycyclohexanecarbonyl]amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl 2-[[(1R,3S)-3-hydroxycyclohexanecarbonyl]amino]-3-methylbutanoate is CC(C)C(NC(=O)[C@@H]1CCC[C@H](O)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(1R,3S)-3-hydroxycyclohexanecarbonyl]amino]-3-methylbutanoate?
The InChIKey is JSTWKWIYGBDGQI-OJRHAOMCSA-N. The full InChI is InChI=1S/C16H29NO4/c1-10(2)13(15(20)21-16(3,4)5)17-14(19)11-7-6-8-12(18)9-11/h10-13,18H,6-9H2,1-5H3,(H,17,19)/t11-,12+,13?/m1/s1.
What are the key properties of tert-butyl 2-[[(1R,3S)-3-hydroxycyclohexanecarbonyl]amino]-3-methylbutanoate?
tert-butyl 2-[[(1R,3S)-3-hydroxycyclohexanecarbonyl]amino]-3-methylbutanoate has a molecular weight of 299.41 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1R,3S)-3-hydroxycyclohexanecarbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 69439050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).