2-(2-methyloxan-4-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid

C16H19NO5 — CID 69435379

IUPAC2-(2-methyloxan-4-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid
SMILESCC1CC(=C(NC(=O)OCc2ccccc2)C(=O)O)CCO1
InChIInChI=1S/C16H19NO5/c1-11-9-13(7-8-21-11)14(15(18)19)17-16(20)22-10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,17,20)(H,18,19)
InChIKeyUKWUKLLOYKRCMS-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.45
Rot. Bonds4

About 2-(2-methyloxan-4-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid

2-(2-methyloxan-4-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid (PubChem CID 69435379) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-(2-methyloxan-4-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name2-(2-methyloxan-4-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid
PubChem CID69435379
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name2-(2-methyloxan-4-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid
SMILESCC1CC(=C(NC(=O)OCc2ccccc2)C(=O)O)CCO1
InChIInChI=1S/C16H19NO5/c1-11-9-13(7-8-21-11)14(15(18)19)17-16(20)22-10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,17,20)(H,18,19)
InChIKeyUKWUKLLOYKRCMS-UHFFFAOYSA-N
XLogP2.45
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-oxaspiro[4.5]decan-8-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid
CID 66718218
methyl 2-(1,4-dioxecan-7-ylidene)-2-(phenylmethoxycarbonylamino)acetate
CID 90895680
methyl 2-(phenylmethoxycarbonylamino)-2-(3-phenylmethoxycyclobutylidene)acetate
CID 177369737
methyl 2-(4-phenylcyclohexylidene)-2-(phenylmethoxycarbonylamino)acetate
CID 11222703
2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 4674477
benzyl N-carbamothioylcarbamate
CID 23366039
benzyl N-[(3S,4S)-3-methyloxan-4-yl]carbamate
CID 59735018
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
benzyl N-[(2R,3R)-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 143231679
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyloxan-4-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid?
The IUPAC name of 2-(2-methyloxan-4-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid (CID 69435379) is 2-(2-methyloxan-4-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for 2-(2-methyloxan-4-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid?
The canonical SMILES for 2-(2-methyloxan-4-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid is CC1CC(=C(NC(=O)OCc2ccccc2)C(=O)O)CCO1.
What is the InChIKey of 2-(2-methyloxan-4-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid?
The InChIKey is UKWUKLLOYKRCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-11-9-13(7-8-21-11)14(15(18)19)17-16(20)22-10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 2-(2-methyloxan-4-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid?
2-(2-methyloxan-4-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid has a molecular weight of 305.33 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyloxan-4-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 69435379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).