tert-butyl N-[(2S)-2-hydroxybut-3-enyl]-N-[2-(phenylmethoxymethyl)prop-2-enyl]carbamate

C20H29NO4 — CID 25105111

IUPACtert-butyl N-[(2S)-2-hydroxybut-3-enyl]-N-[2-(phenylmethoxymethyl)prop-2-enyl]carbamate
SMILESC=C[C@H](O)CN(CC(=C)COCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO4/c1-6-18(22)13-21(19(23)25-20(3,4)5)12-16(2)14-24-15-17-10-8-7-9-11-17/h6-11,18,22H,1-2,12-15H2,3-5H3/t18-/m0/s1
InChIKeyMFGHAPKKMAWMEA-SFHVURJKSA-N
MW347.46 g/mol
LogP3.54
Rot. Bonds9

About tert-butyl N-[(2S)-2-hydroxybut-3-enyl]-N-[2-(phenylmethoxymethyl)prop-2-enyl]carbamate

tert-butyl N-[(2S)-2-hydroxybut-3-enyl]-N-[2-(phenylmethoxymethyl)prop-2-enyl]carbamate (PubChem CID 25105111) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-hydroxybut-3-enyl]-N-[2-(phenylmethoxymethyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-hydroxybut-3-enyl]-N-[2-(phenylmethoxymethyl)prop-2-enyl]carbamate
PubChem CID25105111
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nametert-butyl N-[(2S)-2-hydroxybut-3-enyl]-N-[2-(phenylmethoxymethyl)prop-2-enyl]carbamate
SMILESC=C[C@H](O)CN(CC(=C)COCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO4/c1-6-18(22)13-21(19(23)25-20(3,4)5)12-16(2)14-24-15-17-10-8-7-9-11-17/h6-11,18,22H,1-2,12-15H2,3-5H3/t18-/m0/s1
InChIKeyMFGHAPKKMAWMEA-SFHVURJKSA-N
XLogP3.54
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 4-Hydroxy-1-piperidinecarboxylate
CID 2794620
(S)-(+)-1-Cbz-3-pyrrolidinol
CID 13438604
Benzyl 3-hydroxypyrrolidine-1-carboxylate
CID 560953
Ethyl 4-(3-(benzyloxy)-2-hydroxypropyl)piperazine-1-carboxylate hydrochloride
CID 2770557
Ethyl 4-(2-hydroxy-3-(1-phenylpropoxy)propyl)piperazine-1-carboxylate hydrochloride
CID 6603413
N-Carbobenzoxysarcosine
CID 97053
2-Propanol, 1-(diethylamino)-3-(phenylmethoxy)-
CID 201044
N-(Carboxymethyl)-N-((phenylmethoxy)carbonyl)glycine
CID 10107013
(R)-(-)-1-CBZ-3-pyrrolidinol
CID 11183628
N-Cbz-N-methyl-2-aminoethanol
CID 13279869
1H-Pyrrole-1,3-dicarboxylic acid, 4-ethyl-2,5-dihydro-, 1-(phenylmethyl) ester
CID 129031087
n-Cbz-3-hydroxypiperidine
CID 561665

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-hydroxybut-3-enyl]-N-[2-(phenylmethoxymethyl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-hydroxybut-3-enyl]-N-[2-(phenylmethoxymethyl)prop-2-enyl]carbamate (CID 25105111) is tert-butyl N-[(2S)-2-hydroxybut-3-enyl]-N-[2-(phenylmethoxymethyl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-hydroxybut-3-enyl]-N-[2-(phenylmethoxymethyl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-hydroxybut-3-enyl]-N-[2-(phenylmethoxymethyl)prop-2-enyl]carbamate is C=C[C@H](O)CN(CC(=C)COCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-2-hydroxybut-3-enyl]-N-[2-(phenylmethoxymethyl)prop-2-enyl]carbamate?
The InChIKey is MFGHAPKKMAWMEA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29NO4/c1-6-18(22)13-21(19(23)25-20(3,4)5)12-16(2)14-24-15-17-10-8-7-9-11-17/h6-11,18,22H,1-2,12-15H2,3-5H3/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-hydroxybut-3-enyl]-N-[2-(phenylmethoxymethyl)prop-2-enyl]carbamate?
tert-butyl N-[(2S)-2-hydroxybut-3-enyl]-N-[2-(phenylmethoxymethyl)prop-2-enyl]carbamate has a molecular weight of 347.46 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-hydroxybut-3-enyl]-N-[2-(phenylmethoxymethyl)prop-2-enyl]carbamate is sourced from PubChem (CID 25105111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).