tert-butyl (4S)-4-[(E,1R)-1-acetyloxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C17H29NO5 — CID 161329008

IUPACtert-butyl (4S)-4-[(E,1R)-1-acetyloxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC/C=C/[C@@H](OC(C)=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO5/c1-8-9-10-14(22-12(2)19)13-11-21-17(6,7)18(13)15(20)23-16(3,4)5/h9-10,13-14H,8,11H2,1-7H3/b10-9+/t13-,14+/m0/s1
InChIKeyVLDXPCDZECFHKB-XACNLCELSA-N
MW327.42 g/mol
LogP3.26
Rot. Bonds4

About tert-butyl (4S)-4-[(E,1R)-1-acetyloxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(E,1R)-1-acetyloxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 161329008) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(E,1R)-1-acetyloxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(E,1R)-1-acetyloxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID161329008
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Nametert-butyl (4S)-4-[(E,1R)-1-acetyloxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC/C=C/[C@@H](OC(C)=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO5/c1-8-9-10-14(22-12(2)19)13-11-21-17(6,7)18(13)15(20)23-16(3,4)5/h9-10,13-14H,8,11H2,1-7H3/b10-9+/t13-,14+/m0/s1
InChIKeyVLDXPCDZECFHKB-XACNLCELSA-N
XLogP3.26
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-4-[(E,1R)-1-acetyloxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (4R)-4-[(Z,1S)-1-hydroxy-4,4-dimethoxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14609568
(S,E)-tert-butyl 4-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethyloxazolidine-3-carboxylate
CID 10732902
tert-butyl (4R)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11312592
(R)-tert-Butyl 4-(3-methoxy-3-oxoprop-1-en-1-yl)-2,2-dimethyloxazolidine-3-carboxylate
CID 11822213
N-Boc-D-erythro-sphingosine-2,3-N,O-acetonide
CID 44817240
tert-butyl (4S)-4-[(Z)-4-ethylperoxy-3-fluorobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59883069
tert-butyl (4S)-4-[(Z)-4-ethoxy-3-fluoro-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59915515
tert-butyl (4S)-4-(4-ethylperoxy-3-fluorobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 90845464
tert-butyl (4S)-4-(4-ethoxy-3-fluoro-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91560974
tert-butyl (4R,5R)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 10357383
tert-butyl (E)-3-[(4S)-2-oxo-3-prop-2-enyl-1,3-oxazolidin-4-yl]prop-2-enoate
CID 10634630
(R,Z)-Tert-butyl 4-(3-methoxy-3-oxoprop-1-EN-1-YL)-2,2-dimethyloxazolidine-3-carboxylate
CID 11022458

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(E,1R)-1-acetyloxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(E,1R)-1-acetyloxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 161329008) is tert-butyl (4S)-4-[(E,1R)-1-acetyloxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(E,1R)-1-acetyloxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(E,1R)-1-acetyloxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC/C=C/[C@@H](OC(C)=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(E,1R)-1-acetyloxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is VLDXPCDZECFHKB-XACNLCELSA-N. The full InChI is InChI=1S/C17H29NO5/c1-8-9-10-14(22-12(2)19)13-11-21-17(6,7)18(13)15(20)23-16(3,4)5/h9-10,13-14H,8,11H2,1-7H3/b10-9+/t13-,14+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(E,1R)-1-acetyloxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(E,1R)-1-acetyloxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(E,1R)-1-acetyloxypent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 161329008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).