tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate

C17H25NO4 — CID 10638439

IUPACtert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)(C)OC(=O)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-15(19)11-7-8-12-18-16(20)21-13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3,(H,18,20)
InChIKeyVWLHJMBZIRZECB-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.42
Rot. Bonds7

About tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate

tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 10638439) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
PubChem CID10638439
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nametert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)(C)OC(=O)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-15(19)11-7-8-12-18-16(20)21-13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3,(H,18,20)
InChIKeyVWLHJMBZIRZECB-UHFFFAOYSA-N
XLogP3.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate
CID 138606235
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]pentanedioate;sulfane
CID 165064031
tert-butyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 71275618
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
CID 175793762
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118541021
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate (CID 10638439) is tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate is CC(C)(C)OC(=O)CCCCNC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is VWLHJMBZIRZECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,3)22-15(19)11-7-8-12-18-16(20)21-13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate?
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 307.39 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 10638439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).