diethyl 2-[1-(phenylmethoxycarbonylamino)butyl]-2-prop-2-enylpropanedioate

C22H31NO6 — CID 11962064

IUPACdiethyl 2-[1-(phenylmethoxycarbonylamino)butyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OCC)(C(=O)OCC)C(CCC)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H31NO6/c1-5-12-18(23-21(26)29-16-17-13-10-9-11-14-17)22(15-6-2,19(24)27-7-3)20(25)28-8-4/h6,9-11,13-14,18H,2,5,7-8,12,15-16H2,1,3-4H3,(H,23,26)
InChIKeyNYSHQRUDTTWSIX-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.77
Rot. Bonds12

About diethyl 2-[1-(phenylmethoxycarbonylamino)butyl]-2-prop-2-enylpropanedioate

diethyl 2-[1-(phenylmethoxycarbonylamino)butyl]-2-prop-2-enylpropanedioate (PubChem CID 11962064) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is diethyl 2-[1-(phenylmethoxycarbonylamino)butyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(phenylmethoxycarbonylamino)butyl]-2-prop-2-enylpropanedioate
PubChem CID11962064
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Namediethyl 2-[1-(phenylmethoxycarbonylamino)butyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OCC)(C(=O)OCC)C(CCC)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H31NO6/c1-5-12-18(23-21(26)29-16-17-13-10-9-11-14-17)22(15-6-2,19(24)27-7-3)20(25)28-8-4/h6,9-11,13-14,18H,2,5,7-8,12,15-16H2,1,3-4H3,(H,23,26)
InChIKeyNYSHQRUDTTWSIX-UHFFFAOYSA-N
XLogP3.77
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,2-diethoxy-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 118194605
(2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid
CID 11823394
methyl (2S,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate
CID 101204797
methyl (2R,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate
CID 101204804
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
methyl (2S)-2-methyl-2-[(1S)-3-methylsulfanyl-1-(phenylmethoxycarbonylamino)propyl]pent-4-enoate
CID 138979505
ethyl 2,2-diethyl-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 67105255
benzyl N-(1-aminobutyl)carbamate
CID 3840640
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
diethyl 2-methyl-2-[1-(phenylmethoxycarbonylamino)pent-3-ynyl]propanedioate
CID 15063808
benzyl N-[(2S,3S)-3-methyl-1-phenyl-3-(prop-2-enylcarbamoyl)hex-5-en-2-yl]carbamate
CID 102151861
benzyl N-[(2R)-1-hydroxy-3,3-dimethylpent-4-en-2-yl]carbamate
CID 101410900

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-(phenylmethoxycarbonylamino)butyl]-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-[1-(phenylmethoxycarbonylamino)butyl]-2-prop-2-enylpropanedioate (CID 11962064) is diethyl 2-[1-(phenylmethoxycarbonylamino)butyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-[1-(phenylmethoxycarbonylamino)butyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-[1-(phenylmethoxycarbonylamino)butyl]-2-prop-2-enylpropanedioate is C=CCC(C(=O)OCC)(C(=O)OCC)C(CCC)NC(=O)OCc1ccccc1.
What is the InChIKey of diethyl 2-[1-(phenylmethoxycarbonylamino)butyl]-2-prop-2-enylpropanedioate?
The InChIKey is NYSHQRUDTTWSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO6/c1-5-12-18(23-21(26)29-16-17-13-10-9-11-14-17)22(15-6-2,19(24)27-7-3)20(25)28-8-4/h6,9-11,13-14,18H,2,5,7-8,12,15-16H2,1,3-4H3,(H,23,26).
What are the key properties of diethyl 2-[1-(phenylmethoxycarbonylamino)butyl]-2-prop-2-enylpropanedioate?
diethyl 2-[1-(phenylmethoxycarbonylamino)butyl]-2-prop-2-enylpropanedioate has a molecular weight of 405.49 g/mol, XLogP of 3.77, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(phenylmethoxycarbonylamino)butyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 11962064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).