tert-butyl 4-[[(2R)-2-acetamidopropanoyl]amino]cyclohexane-1-carboxylate

C16H28N2O4 — CID 97160965

IUPACtert-butyl 4-[[(2R)-2-acetamidopropanoyl]amino]cyclohexane-1-carboxylate
SMILESCC(=O)N[C@H](C)C(=O)NC1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28N2O4/c1-10(17-11(2)19)14(20)18-13-8-6-12(7-9-13)15(21)22-16(3,4)5/h10,12-13H,6-9H2,1-5H3,(H,17,19)(H,18,20)/t10-,12?,13?/m1/s1
InChIKeyDEDPCBHGYSCWKW-QFWMXSHPSA-N
MW312.41 g/mol
LogP1.53
Rot. Bonds4

About tert-butyl 4-[[(2R)-2-acetamidopropanoyl]amino]cyclohexane-1-carboxylate

tert-butyl 4-[[(2R)-2-acetamidopropanoyl]amino]cyclohexane-1-carboxylate (PubChem CID 97160965) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is tert-butyl 4-[[(2R)-2-acetamidopropanoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2R)-2-acetamidopropanoyl]amino]cyclohexane-1-carboxylate
PubChem CID97160965
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Nametert-butyl 4-[[(2R)-2-acetamidopropanoyl]amino]cyclohexane-1-carboxylate
SMILESCC(=O)N[C@H](C)C(=O)NC1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28N2O4/c1-10(17-11(2)19)14(20)18-13-8-6-12(7-9-13)15(21)22-16(3,4)5/h10,12-13H,6-9H2,1-5H3,(H,17,19)(H,18,20)/t10-,12?,13?/m1/s1
InChIKeyDEDPCBHGYSCWKW-QFWMXSHPSA-N
XLogP1.53
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[(2R)-2-acetamidopropanoyl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[1-(cyclopropylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 106707688
tert-butyl cyclopropanecarboxylate
CID 157212632
2-(tert-butylcarbamoylamino)-N-cyclopropylpropanamide
CID 115585441
N-cyclopropyl-2-(cyclopropylcarbamoylamino)propanamide
CID 116657682
N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-2-methylpropanamide
CID 115599512
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
tert-butyl N-[4-(2-methylpropanoyl)cyclohexyl]carbamate
CID 58100268
1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 57009798
tert-butyl (2R)-1-(2-acetamidopropanoyl)pyrrolidine-2-carboxylate
CID 81002762
tert-butyl cyclopropanecarboxylate;oxane
CID 142447731
tert-butyl cyclododecanecarboxylate
CID 154013086
ethyl 4-[2-(methylamino)propanoylamino]cyclohexane-1-carboxylate
CID 62638586

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2R)-2-acetamidopropanoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2R)-2-acetamidopropanoyl]amino]cyclohexane-1-carboxylate (CID 97160965) is tert-butyl 4-[[(2R)-2-acetamidopropanoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2R)-2-acetamidopropanoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2R)-2-acetamidopropanoyl]amino]cyclohexane-1-carboxylate is CC(=O)N[C@H](C)C(=O)NC1CCC(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[(2R)-2-acetamidopropanoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is DEDPCBHGYSCWKW-QFWMXSHPSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-10(17-11(2)19)14(20)18-13-8-6-12(7-9-13)15(21)22-16(3,4)5/h10,12-13H,6-9H2,1-5H3,(H,17,19)(H,18,20)/t10-,12?,13?/m1/s1.
What are the key properties of tert-butyl 4-[[(2R)-2-acetamidopropanoyl]amino]cyclohexane-1-carboxylate?
tert-butyl 4-[[(2R)-2-acetamidopropanoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2R)-2-acetamidopropanoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 97160965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).